N-[(4-chlorophenyl)methyl]-2-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-1-carboxamide

• ChemBase编号: 368940
• 分子式: C19H26ClN3O2
• 平均质量: 363.88164
• 单一同位素质量: 363.17135477
• SMILES: C(=O)(N1C(CCN2C(=O)CCC2)CCCC1)NCc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CNC(=O)N1CCCCC1CCN1CCCC1=O
• InChI: InChI=1S/C19H26ClN3O2/c20-16-8-6-15(7-9-16)14-21-19(25)23-12-2-1-4-17(23)10-13-22-11-3-5-18(22)24/h6-9,17H,1-5,10-14H2,(H,21,25)
• InChIKey: WAQZMWLWUNFCIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-chlorophenyl)methyl]-2-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-1-carboxamide
• IUPAC传统名: N-[(4-chlorophenyl)methyl]-2-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-1-carboxamide
• 别名: N-(4-chlorobenzyl)-2-[2-(2-oxo-1-pyrrolidinyl)ethyl]-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.5408535
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0783467
• LogD (pH = 7.4): 2.078347
• Log P: 2.078347
• 摩尔折射率: 99.1133 cm^3
• 极化性: 38.24228 Å^3
• 极化表面积: 52.65 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: 2
• 质子供体: 1
• Log P: 2.48
• LOG S: -3.97
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5