1-[(4-chlorophenyl)methyl]-N-(2-cyclopentylethyl)-6-oxopiperidine-3-carboxamide

• ChemBase编号: 467894
• 分子式: C20H27ClN2O2
• 平均质量: 362.89358
• 单一同位素质量: 362.17610579
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCC1CCCC1)Cc1ccc(Cl)cc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1ccc(cc1)Cl)NCCC1CCCC1
• InChI: InChI=1S/C20H27ClN2O2/c21-18-8-5-16(6-9-18)13-23-14-17(7-10-19(23)24)20(25)22-12-11-15-3-1-2-4-15/h5-6,8-9,15,17H,1-4,7,10-14H2,(H,22,25)
• InChIKey: AUKYJFQUGLUFQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-chlorophenyl)methyl]-N-(2-cyclopentylethyl)-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-[(4-chlorophenyl)methyl]-N-(2-cyclopentylethyl)-6-oxopiperidine-3-carboxamide
• 别名: 1-(4-chlorobenzyl)-N-(2-cyclopentylethyl)-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.150852
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.248868
• LogD (pH = 7.4): 3.2488682
• Log P: 3.2488682
• 摩尔折射率: 99.7998 cm^3
• 极化性: 38.93442 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.84
• LOG S: -4.61
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6