(1-{[4-chloro-2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-4-[(4-methoxyphenyl)methyl]piperidin-4-yl)methanol

• ChemBase编号: 561187
• 分子式: C22H30ClN3O2S
• 平均质量: 436.0105
• 单一同位素质量: 435.1747259
• SMILES: n1c(sc(c1Cl)CN1CCC(Cc2ccc(cc2)OC)(CC1)CO)N1CCCC1
• Canonical SMILES: OCC1(CCN(CC1)Cc1sc(nc1Cl)N1CCCC1)Cc1ccc(cc1)OC
• InChI: InChI=1S/C22H30ClN3O2S/c1-28-18-6-4-17(5-7-18)14-22(16-27)8-12-25(13-9-22)15-19-20(23)24-21(29-19)26-10-2-3-11-26/h4-7,27H,2-3,8-16H2,1H3
• InChIKey: IAGRSCITUCRYPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[4-chloro-2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-4-[(4-methoxyphenyl)methyl]piperidin-4-yl)methanol
• IUPAC传统名: (1-{[4-chloro-2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-4-[(4-methoxyphenyl)methyl]piperidin-4-yl)methanol
• 别名: [1-{[4-chloro-2-(1-pyrrolidinyl)-1,3-thiazol-5-yl]methyl}-4-(4-methoxybenzyl)-4-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.094955
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2056508
• LogD (pH = 7.4): 3.8846843
• Log P: 4.3055506
• 摩尔折射率: 121.0018 cm^3
• 极化性: 46.019196 Å^3
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.02
• LOG S: -4.41
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 6