1-[2-(methylsulfanyl)pyridine-3-carbonyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

• ChemBase编号: 771173
• 分子式: C17H25N3O2S
• 平均质量: 335.4643
• 单一同位素质量: 335.16674806
• SMILES: C(=O)(N1CC(CN2CCCC2)(O)CCC1)c1c(nccc1)SC
• Canonical SMILES: CSc1ncccc1C(=O)N1CCCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C17H25N3O2S/c1-23-15-14(6-4-8-18-15)16(21)20-11-5-7-17(22,13-20)12-19-9-2-3-10-19/h4,6,8,22H,2-3,5,7,9-13H2,1H3
• InChIKey: WJFOYNAOHFJTQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(methylsulfanyl)pyridine-3-carbonyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
• IUPAC传统名: 1-[2-(methylsulfanyl)pyridine-3-carbonyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
• 别名: 1-{[2-(methylthio)pyridin-3-yl]carbonyl}-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.021575
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9121026
• LogD (pH = 7.4): -0.45895332
• Log P: 1.3999137
• 摩尔折射率: 94.7985 cm^3
• 极化性: 36.27767 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.97
• LOG S: -2.48
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4