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

• ChemBase编号: 442983
• 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)NCc4cnccc4)CCC3)CC2)(CC1)C(=O)N
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)C1(CC1)C(=O)N)NCc1cccnc1
• InChI: InChI=1S/C22H31N5O3/c23-20(29)22(7-8-22)21(30)26-11-5-18(6-12-26)27-10-2-4-17(15-27)19(28)25-14-16-3-1-9-24-13-16/h1,3,9,13,17-18H,2,4-8,10-12,14-15H2,(H2,23,29)(H,25,28)
• InChIKey: PYQBVEDNKBKDDY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.219479
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.133264
• LogD (pH = 7.4): -2.7836943
• Log P: -0.6830173
• 摩尔折射率: 112.5525 cm^3
• 极化性: 43.724464 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