1-[1-(1-carbamoylcyclopropanecarbonyl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 565298
• 分子式: C22H31N5O3
• 平均质量: 413.51324
• 单一同位素质量: 413.24268988
• SMILES: C1(C(=O)N2CCC(N3CC(C(=O)NCc4ncccc4)CCC3)CC2)(CC1)C(=O)N
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)C1(CC1)C(=O)N)NCc1ccccn1
• InChI: InChI=1S/C22H31N5O3/c23-20(29)22(8-9-22)21(30)26-12-6-18(7-13-26)27-11-3-4-16(15-27)19(28)25-14-17-5-1-2-10-24-17/h1-2,5,10,16,18H,3-4,6-9,11-15H2,(H2,23,29)(H,25,28)
• InChIKey: VVIPOAQCRKEHNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(1-carbamoylcyclopropanecarbonyl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-[1-(1-carbamoylcyclopropanecarbonyl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• 别名: 1'-{[1-(aminocarbonyl)cyclopropyl]carbonyl}-N-(pyridin-2-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.177991
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.9942648
• LogD (pH = 7.4): -2.6795478
• Log P: -0.6015454
• 摩尔折射率: 112.0303 cm^3
• 极化性: 43.725292 Å^3
• 极化表面积: 108.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.58
• LOG S: -0.88
• 极化表面积: 108.63 Å^2
• 可自由旋转的化学键: 6