2-(3-hydroxypiperidin-1-yl)-N-{[2-(4-methyl-1,4-diazepan-1-yl)pyridin-3-yl]methyl}acetamide

• ChemBase编号: 581985
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: c1(N2CCN(CCC2)C)c(CNC(=O)CN2CC(O)CCC2)cccn1
• Canonical SMILES: OC1CCCN(C1)CC(=O)NCc1cccnc1N1CCCN(CC1)C
• InChI: InChI=1S/C19H31N5O2/c1-22-8-4-10-24(12-11-22)19-16(5-2-7-20-19)13-21-18(26)15-23-9-3-6-17(25)14-23/h2,5,7,17,25H,3-4,6,8-15H2,1H3,(H,21,26)
• InChIKey: FJHXZSBZOCIMLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-hydroxypiperidin-1-yl)-N-{[2-(4-methyl-1,4-diazepan-1-yl)pyridin-3-yl]methyl}acetamide
• IUPAC传统名: 2-(3-hydroxypiperidin-1-yl)-N-{[2-(4-methyl-1,4-diazepan-1-yl)pyridin-3-yl]methyl}acetamide
• 别名: 2-(3-hydroxypiperidin-1-yl)-N-{[2-(4-methyl-1,4-diazepan-1-yl)pyridin-3-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.761719
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.612484
• LogD (pH = 7.4): -1.2893823
• Log P: -0.023269853
• 摩尔折射率: 104.4084 cm^3
• 极化性: 39.773624 Å^3
• 极化表面积: 71.94 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: 5
• 质子供体: 2
• Log P: -0.07
• LOG S: -3.09
• 极化表面积: 71.94 Å^2
• 可自由旋转的化学键: 5