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

• ChemBase编号: 627919
• 分子式: C20H27ClN2O2
• 平均质量: 362.89358
• 单一同位素质量: 362.17610579
• SMILES: N1(C(=O)CCC(C(=O)NCc2cc(Cl)ccc2)C1)CC1CCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CC1CCCCC1)NCc1cccc(c1)Cl
• InChI: InChI=1S/C20H27ClN2O2/c21-18-8-4-7-16(11-18)12-22-20(25)17-9-10-19(24)23(14-17)13-15-5-2-1-3-6-15/h4,7-8,11,15,17H,1-3,5-6,9-10,12-14H2,(H,22,25)
• InChIKey: YCBHKXAIZMYTBT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.979118
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3268218
• LogD (pH = 7.4): 3.3268218
• Log P: 3.3268218
• 摩尔折射率: 99.7228 cm^3
• 极化性: 38.935062 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: 4.07
• LOG S: -4.43
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5