N-cyclopropyl-1-{1-[1-(pyrrolidin-1-yl)cyclopentanecarbonyl]piperidin-4-yl}piperidine-4-carboxamide

• ChemBase编号: 514408
• 分子式: C24H40N4O2
• 平均质量: 416.6
• 单一同位素质量: 416.31512654
• SMILES: C(=O)(C1(N2CCCC2)CCCC1)N1CCC(N2CCC(C(=O)NC3CC3)CC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)C(=O)C1(CCCC1)N1CCCC1)NC1CC1
• InChI: InChI=1S/C24H40N4O2/c29-22(25-20-5-6-20)19-7-15-26(16-8-19)21-9-17-27(18-10-21)23(30)24(11-1-2-12-24)28-13-3-4-14-28/h19-21H,1-18H2,(H,25,29)
• InChIKey: AVZDGUQENKWDOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-{1-[1-(pyrrolidin-1-yl)cyclopentanecarbonyl]piperidin-4-yl}piperidine-4-carboxamide
• IUPAC传统名: N-cyclopropyl-1-{1-[1-(pyrrolidin-1-yl)cyclopentanecarbonyl]piperidin-4-yl}piperidine-4-carboxamide
• 别名: N-cyclopropyl-1'-{[1-(1-pyrrolidinyl)cyclopentyl]carbonyl}-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.890258
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.2853274
• LogD (pH = 7.4): -2.2932706
• Log P: 1.2794235
• 摩尔折射率: 119.4454 cm^3
• 极化性: 46.758663 Å^3
• 极化表面积: 55.89 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: 4
• 质子供体: 1
• Log P: 0.47
• LOG S: -2.56
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 5