N-(3-chlorophenyl)-2-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-1-carboxamide

• ChemBase编号: 770431
• 分子式: C18H24ClN3O2
• 平均质量: 349.85506
• 单一同位素质量: 349.1557047
• SMILES: C(=O)(N1C(CCN2C(=O)CCC2)CCCC1)Nc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)NC(=O)N1CCCCC1CCN1CCCC1=O
• InChI: InChI=1S/C18H24ClN3O2/c19-14-5-3-6-15(13-14)20-18(24)22-11-2-1-7-16(22)9-12-21-10-4-8-17(21)23/h3,5-6,13,16H,1-2,4,7-12H2,(H,20,24)
• InChIKey: WGIJRZKEKVXGAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chlorophenyl)-2-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-1-carboxamide
• IUPAC传统名: N-(3-chlorophenyl)-2-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-1-carboxamide
• 别名: N-(3-chlorophenyl)-2-[2-(2-oxo-1-pyrrolidinyl)ethyl]-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.0750065
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.371442
• LogD (pH = 7.4): 2.3714414
• Log P: 2.3714423
• 摩尔折射率: 96.0591 cm^3
• 极化性: 36.39969 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.57
• LOG S: -3.95
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4