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

• ChemBase编号: 389352
• 分子式: C21H29ClN2O2
• 平均质量: 376.92016
• 单一同位素质量: 376.19175586
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCc1c(Cl)cccc1)CC1CCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CC1CCCCC1)NCCc1ccccc1Cl
• InChI: InChI=1S/C21H29ClN2O2/c22-19-9-5-4-8-17(19)12-13-23-21(26)18-10-11-20(25)24(15-18)14-16-6-2-1-3-7-16/h4-5,8-9,16,18H,1-3,6-7,10-15H2,(H,23,26)
• InChIKey: SOCQOXXANSSFPF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.203449
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.6154828
• LogD (pH = 7.4): 3.615483
• Log P: 3.615483
• 摩尔折射率: 104.4778 cm^3
• 极化性: 40.778225 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: 4.25
• LOG S: -4.66
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6