1-[1-(1-aminocyclopropanecarbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 838777
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: C1(C(=O)N2CCC(N3CC(C(=O)NCc4cnccc4)CCC3)CC2)(CC1)N
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)C1(N)CC1)NCc1cccnc1
• InChI: InChI=1S/C21H31N5O2/c22-21(7-8-21)20(28)25-11-5-18(6-12-25)26-10-2-4-17(15-26)19(27)24-14-16-3-1-9-23-13-16/h1,3,9,13,17-18H,2,4-8,10-12,14-15,22H2,(H,24,27)
• InChIKey: IUAKUCKQMJGWFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(1-aminocyclopropanecarbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-[1-(1-aminocyclopropanecarbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
• 别名: 1'-[(1-aminocyclopropyl)carbonyl]-N-(pyridin-3-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.303408
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -6.6647105
• LogD (pH = 7.4): -3.6550736
• Log P: -0.63399595
• 摩尔折射率: 107.7236 cm^3
• 极化性: 42.178745 Å^3
• 极化表面积: 91.56 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: -1.01
• LOG S: -1.16
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 5