1-{[4-(methylsulfanyl)phenyl]methyl}-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol

• ChemBase编号: 712151
• 分子式: C18H28N2OS
• 平均质量: 320.49272
• 单一同位素质量: 320.19223453
• SMILES: N1(Cc2ccc(SC)cc2)CCC(CN2CCCC2)(CC1)O
• Canonical SMILES: CSc1ccc(cc1)CN1CCC(CC1)(O)CN1CCCC1
• InChI: InChI=1S/C18H28N2OS/c1-22-17-6-4-16(5-7-17)14-19-12-8-18(21,9-13-19)15-20-10-2-3-11-20/h4-7,21H,2-3,8-15H2,1H3
• InChIKey: WCWBNVFTFJJGRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-(methylsulfanyl)phenyl]methyl}-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol
• IUPAC传统名: 1-{[4-(methylsulfanyl)phenyl]methyl}-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol
• 别名: 1-[4-(methylthio)benzyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.330436
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.4602797
• LogD (pH = 7.4): -0.8589972
• Log P: 2.20913
• 摩尔折射率: 96.5336 cm^3
• 极化性: 37.70023 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.52
• LOG S: -2.68
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5