1-[(4-chlorophenyl)methyl]-N-[2-(cyclohex-1-en-1-yl)ethyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 737959
• 分子式: C21H27ClN2O2
• 平均质量: 374.90428
• 单一同位素质量: 374.17610579
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCC1=CCCCC1)Cc1ccc(Cl)cc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1ccc(cc1)Cl)NCCC1=CCCCC1
• InChI: InChI=1S/C21H27ClN2O2/c22-19-9-6-17(7-10-19)14-24-15-18(8-11-20(24)25)21(26)23-13-12-16-4-2-1-3-5-16/h4,6-7,9-10,18H,1-3,5,8,11-15H2,(H,23,26)
• InChIKey: KNXNOKWJAMFYQE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.159237
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2878573
• LogD (pH = 7.4): 3.2878573
• Log P: 3.2878573
• 摩尔折射率: 105.2508 cm^3
• 极化性: 40.530243 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: 3.92
• LOG S: -4.92
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6