N-(propan-2-yl)-1-{1-[1-(pyrrolidin-1-yl)cyclopentanecarbonyl]piperidin-4-yl}piperidine-4-carboxamide

• ChemBase编号: 537306
• 分子式: C24H42N4O2
• 平均质量: 418.61588
• 单一同位素质量: 418.3307766
• SMILES: C(=O)(C1(N2CCCC2)CCCC1)N1CCC(N2CCC(C(=O)NC(C)C)CC2)CC1
• Canonical SMILES: CC(NC(=O)C1CCN(CC1)C1CCN(CC1)C(=O)C1(CCCC1)N1CCCC1)C
• InChI: InChI=1S/C24H42N4O2/c1-19(2)25-22(29)20-7-15-26(16-8-20)21-9-17-27(18-10-21)23(30)24(11-3-4-12-24)28-13-5-6-14-28/h19-21H,3-18H2,1-2H3,(H,25,29)
• InChIKey: KCTNDBMFRZAKRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(propan-2-yl)-1-{1-[1-(pyrrolidin-1-yl)cyclopentanecarbonyl]piperidin-4-yl}piperidine-4-carboxamide
• IUPAC传统名: N-isopropyl-1-{1-[1-(pyrrolidin-1-yl)cyclopentanecarbonyl]piperidin-4-yl}piperidine-4-carboxamide
• 别名: N-isopropyl-1'-{[1-(1-pyrrolidinyl)cyclopentyl]carbonyl}-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 16.036263
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.977509
• LogD (pH = 7.4): -1.985452
• Log P: 1.587242
• 摩尔折射率: 121.4016 cm^3
• 极化性: 47.486618 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: 0.95
• LOG S: -2.6
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 4