1-(cyclohexylmethyl)-N-[2-(4-methylphenyl)ethyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 506622
• 分子式: C22H32N2O2
• 平均质量: 356.50168
• 单一同位素质量: 356.24637827
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCc1ccc(cc1)C)CC1CCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CC1CCCCC1)NCCc1ccc(cc1)C
• InChI: InChI=1S/C22H32N2O2/c1-17-7-9-18(10-8-17)13-14-23-22(26)20-11-12-21(25)24(16-20)15-19-5-3-2-4-6-19/h7-10,19-20H,2-6,11-16H2,1H3,(H,23,26)
• InChIKey: MPMJIFBQXRSIRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-N-[2-(4-methylphenyl)ethyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-N-[2-(4-methylphenyl)ethyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-(cyclohexylmethyl)-N-[2-(4-methylphenyl)ethyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 16.02227
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5248597
• LogD (pH = 7.4): 3.52486
• Log P: 3.52486
• 摩尔折射率: 104.7142 cm^3
• 极化性: 40.67554 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: 4.03
• LOG S: -4.72
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6