190786-43-7 (贝托斯汀,1-Piperidinebutanoicacid, 4-[(S)-(4-chlorophenyl)-2-pyridinylmethoxy]-)

CAS号:
190786-43-7
中文名称:
贝托斯汀
英文名称:
1-Piperidinebutanoicacid, 4-[(S)-(4-chlorophenyl)-2-pyridinylmethoxy]-
分子式:
C21H25ClN2O3
分子量:
388.887804746628

贝托斯汀(190786-43-7)名称与标识符

名称

中文别名:
贝托斯汀;(+)-(S)-4-[4-[(4-氯苯基)吡啶-2-基甲氧基]哌啶-1-基]丁酸;4-{4-[(4-氯苯基)(2-吡啶基)甲氧基]-1-哌啶基}丁酸;贝他斯汀;
英文别名:
1-Piperidinebutanoicacid, 4-[(S)-(4-chlorophenyl)-2-pyridinylmethoxy]-;(S)-4-(4-((4-CHLOROPHENYL)(PYRIDIN-2-YL)METHOXY)PIPERIDIN-1-YL)BUTANOIC ACID;BEPOTASTINE;Bopotastine;Canagliflozin;(+)-(S)-4-[4-[1-(4-Chloroph-enyl)-1-(2-pyridyl)Methoxy]pip-eridin-1-yl]butyric acid(Bopotastine base);(S)-4-[4-[(4-Chlorophenyl)pyridin-2-ylmethoxy]piperidin-1-yl]butanoic acid (Bopotastine base);BB-d4;Bepotastine-d4 Besylate;Bepotastine Benzenesulfonate-d4;4-(4-[(1S)(4-CHLOROPHENYL)-2-PYRIDYLMETHOXY]PIPERIDYL)BUTANOIC ACID;4-[(S)-(4-Chlorophenyl)-pyridin-2-ylMethoxy]-1-piperidinebutanoic acid;(S)-4-[4-(4-Chlorophenyl-2-pyridylMethoxy)piperidinyl]butyric Acid Benzenesulfonate-d4;4-[(S)-(4-Chlorophenyl)-2-pyridinylMethoxy]-1-piperidinebutanoic Acid Benzenesulfonate-d4;(+)-(S)-4-[4-[1-(4-Chloroph-enyl)-1-(2-pyridyl)Methoxy]pip-eridin-1-yl]butyric acid(Bopotastine base;NS00068360;YWGDOWXRIALTES-NRFANRHFSA-N;J-519839;DTXCID201334062;DTXSID90904947;Bepotastine [USAN:INN];CS-M1895;(S)-4-[4-[(4-chlorophenyl)(2-pyridyl)methoxy]piperidino]butanoic acid;Bepotastine >90%;SCHEMBL29459;4-{4-[(S)-(4-chlorophenyl)(pyridin-2-yl)methoxy]piperidin-1-yl}butanoic acid;TQP0323;CHEMBL1201758;Tau 284;HY-I0021;Betotastine;4-((4-Chlorophenyl)-2-pyridinylmethoxy)-1-piperidinebutanoic acid;1-Piperidinebutanoic acid, 4-[(S)-(4-chlorophenyl)-2-pyridinylmethoxy]-;4-((S)-(4-CHLOROPHENYL)-2-PYRIDINYLMETHOXY)-1-PIPERIDINEBUTANOIC ACID;(s)-4-[4-[1-(4-chlorophenyl)-1-(2-pyridyl)methoxy]piperidin-1-yl]butyric acid;s5940;HYD2U48IAS;BEPOTASTINE [WHO-DD];BEPOTASTINE [VANDF];(S)-4-(4-((4-Chlorophenyl)(2-pyridil)methoxy)piperidino)butylic acid;(+)-4-(((S)-P-CHLORO-.ALPHA.-2-PYRIDYLBENZYL)OXY)-1-PIPERIDINEBUTYRIC ACID;CS-M1828;(S)-4-[4-[(4-chlorophenyl)(2-pyridyl)-methoxy]piperidino]butanoic acid;BEPOTASTINE [MART.];bepotastina;AB01565803_02;AS-72863;(+)-4-(((S)-p-Chloro-alpha-2-pyridylbenzyl)oxy)-1-piperidinebutyric acid;(s)-4-[4-[(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]butanoic acid;NCGC00386356-02;UNII-HYD2U48IAS;BEPOTASTINE [MI];(S)-4-(4-((4-chlorophenyl)(2-pyridil)methoxy)piperidino)butylic acid monobenzenesulfonate;GTPL7466;bepotastinum;1-Piperidinebutyric acid, (+)-4-(((S)-p-chloro-2-pyridylbenzyl)oxy)-;4-[4-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-ium-1-yl]butanoate;4-[4-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]butanoic acid;CHEBI:71204;NCGC00386356-05;(+)-(S)-4-[4-[1-(4-chlorophenyl)-1-(2-pyridyl)methoxy]piperidin-1-yl]butyric acid;AC-26366;D72208;190786-43-7;AKOS015913983;D09705;(+)-(S)-4-[4-[1-(4-chlorophenyl)-1-(2-pyridyl)methoxy]piperidin-1-yl]butyric acid4-[4-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]butanoic acid;EN300-6496553;BEPOTASTINE [USAN];(S)-4-[4-[(4-chlorophenyl)(2-pyridyl)methoxy]piperidino]-butanoic acid;Q4890915;(S)-4-(4-((4-Chlorophenyl)(pyridin-2-yl)methoxy)piperidin-1-yl)butanoicacid;BEPOTASTINE (MART.);1-Piperidinebutanoic acid, 4-((4-chlorophenyl)-2-pyridinylmethoxy)-;Bepotastine (USAN/INN);AM84655;125602-71-3;Bepotastine [INN];

标识符

InChIKey:
YWGDOWXRIALTES-NRFANRHFSA-N
Inchi:
1S/C21H25ClN2O3/c22-17-8-6-16(7-9-17)21(19-4-1-2-12-23-19)27-18-10-14-24(15-11-18)13-3-5-20(25)26/h1-2,4,6-9,12,18,21H,3,5,10-11,13-15H2,(H,25,26)/t21-/m0/s1
SMILES:
ClC1C=CC(=CC=1)[C@@H](C1C=CC=CN=1)OC1CCN(CCCC(=O)O)CC1

贝托斯汀(190786-43-7)物化性质

实验特性

  • LogP : 4.10810
  • PSA : 62.66
  • 折射率 : 1.605
  • 沸点 : 546.8°C at 760 mmHg
  • 闪点 : 284.5°C
  • 颜色与性状 : 无色液体 带有一种 冬青的气味
  • 密度 : 1.26

计算特性

  • 精确分子量 : 388.15555
  • 氢键供体数量 : 1
  • 氢键受体数量 : 5
  • 可旋转化学键数量 : 8
  • 同位素质量 : 388.155
  • 重原子数量 : 27
  • 复杂度 : 449
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 1
  • 不确定原子立构中心数量 : 0
  • 确定化学键立构中心数量 : 0
  • 不确定化学键立构中心数量 : 0
  • 共价键单元数量 : 1
  • 疏水参数计算参考值(XlogP) : 1
  • 拓扑分子极性表面积 : 62.7A^2

贝托斯汀(190786-43-7)生产方法和用途

生产方法:
水杨酸甲酯在自然界广泛存在,是鹿蹄草、小当药油的主要成分。还存在于晚香玉、檞树、伊兰伊兰、丁香、茶等的精油中。工业上用水杨酸与甲醇在硫酸存在下酯化而得。将水杨酸溶解在甲醇中,添加硫酸,搅拌加热,于90-100℃反应3h,降温至30℃以下,分取油层,用碳酸钠溶液洗涤至pH8以上,再用水洗1次。减压蒸馏,收集95-110℃(1.33-2.0kPa)馏分,即得水杨酸甲酯。收率80%以上。一般工业水杨酸甲酯的含量可达99.5%。原料消耗定额:水杨酸950kg/t、甲醇400kg/t。由水杨酸与甲醇在硫酸催化下加热酯化而成。亦称合成冬青油。由平铺白珠树(Gaultheria procumbens)的叶子或桦树(Betula lenta)的树皮蒸馏而得。是为天然冬青油(参见03238)。将水杨酸计量后加入反应釜中,加入过量的甲醇搅拌下再加入催化剂量的硫酸。加热,于90~100 ℃下反应3 h。分取油层,移入中和釜,加Na2CO3水溶液中和至pH值8.0~9.0。用水洗至中性。分出水层,油层移入蒸馏釜,先常压蒸出甲醇和残留的水,再减压蒸馏收集95~100 ℃,10.96 kPa下的馏分。收率82%。