1-{[2-(methylsulfanyl)phenyl]methyl}-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol

• ChemBase编号: 616350
• 分子式: C18H28N2OS
• 平均质量: 320.49272
• 单一同位素质量: 320.19223453
• SMILES: N1(Cc2c(SC)cccc2)CC(CN2CCCCC2)(CC1)O
• Canonical SMILES: CSc1ccccc1CN1CCC(C1)(O)CN1CCCCC1
• InChI: InChI=1S/C18H28N2OS/c1-22-17-8-4-3-7-16(17)13-20-12-9-18(21,15-20)14-19-10-5-2-6-11-19/h3-4,7-8,21H,2,5-6,9-15H2,1H3
• InChIKey: CBNMGWUFBHZNLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(methylsulfanyl)phenyl]methyl}-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol
• IUPAC传统名: 1-{[2-(methylsulfanyl)phenyl]methyl}-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol
• 别名: 1-[2-(methylthio)benzyl]-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.001864
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.4603565
• LogD (pH = 7.4): -0.0013861448
• Log P: 2.593739
• 摩尔折射率: 96.2692 cm^3
• 极化性: 37.70147 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: 2.93
• LOG S: -3.03
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5