1-cycloheptyl-6-oxo-N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}piperidine-3-carboxamide

• ChemBase编号: 460694
• 分子式: C24H33N3O3
• 平均质量: 411.53712
• 单一同位素质量: 411.25219193
• SMILES: N1(CC(C(=O)NCc2ccc(N3C(=O)CCC3)cc2)CCC1=O)C1CCCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCCCC1)NCc1ccc(cc1)N1CCCC1=O
• InChI: InChI=1S/C24H33N3O3/c28-22-8-5-15-26(22)21-12-9-18(10-13-21)16-25-24(30)19-11-14-23(29)27(17-19)20-6-3-1-2-4-7-20/h9-10,12-13,19-20H,1-8,11,14-17H2,(H,25,30)
• InChIKey: HHCKENCRSDIDOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cycloheptyl-6-oxo-N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}piperidine-3-carboxamide
• IUPAC传统名: 1-cycloheptyl-6-oxo-N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}piperidine-3-carboxamide
• 别名: 1-cycloheptyl-6-oxo-N-[4-(2-oxo-1-pyrrolidinyl)benzyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.5381775
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1811123
• LogD (pH = 7.4): 2.1811125
• Log P: 2.1811125
• 摩尔折射率: 115.6624 cm^3
• 极化性: 44.90322 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 3.42
• LOG S: -4.74
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5