1-cycloheptyl-N-[2-(2-methylphenyl)ethyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 506019
• 分子式: C22H32N2O2
• 平均质量: 356.50168
• 单一同位素质量: 356.24637827
• SMILES: N1(CC(C(=O)NCCc2c(C)cccc2)CCC1=O)C1CCCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCCCC1)NCCc1ccccc1C
• InChI: InChI=1S/C22H32N2O2/c1-17-8-6-7-9-18(17)14-15-23-22(26)19-12-13-21(25)24(16-19)20-10-4-2-3-5-11-20/h6-9,19-20H,2-5,10-16H2,1H3,(H,23,26)
• InChIKey: POTPNVNSNCBKSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cycloheptyl-N-[2-(2-methylphenyl)ethyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-cycloheptyl-N-[2-(2-methylphenyl)ethyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-cycloheptyl-N-[2-(2-methylphenyl)ethyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 16.023453
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.6544154
• LogD (pH = 7.4): 3.6544158
• Log P: 3.6544158
• 摩尔折射率: 104.5844 cm^3
• 极化性: 40.6757 Å^3
• 极化表面积: 49.41 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: 4.09
• LOG S: -4.8
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5