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

• ChemBase编号: 822888
• 分子式: C20H27ClN2O2
• 平均质量: 362.89358
• 单一同位素质量: 362.17610579
• SMILES: N1(CC(C(=O)NCc2ccc(Cl)cc2)CCC1=O)C1CCCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCCCC1)NCc1ccc(cc1)Cl
• InChI: InChI=1S/C20H27ClN2O2/c21-17-10-7-15(8-11-17)13-22-20(25)16-9-12-19(24)23(14-16)18-5-3-1-2-4-6-18/h7-8,10-11,16,18H,1-6,9,12-14H2,(H,22,25)
• InChIKey: FTEVLJKMTPVTHT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.979152
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4563775
• LogD (pH = 7.4): 3.4563777
• Log P: 3.4563777
• 摩尔折射率: 99.593 cm^3
• 极化性: 38.93446 Å^3
• 极化表面积: 49.41 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: 4.18
• LOG S: -4.75
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4