N-cyclohexyl-1-[2-(4-methoxyphenyl)ethyl]-N-methyl-6-oxopiperidine-3-carboxamide

• ChemBase编号: 415444
• 分子式: C22H32N2O3
• 平均质量: 372.50108
• 单一同位素质量: 372.24129289
• SMILES: C(=O)(C1CN(C(=O)CC1)CCc1ccc(cc1)OC)N(C1CCCCC1)C
• Canonical SMILES: COc1ccc(cc1)CCN1CC(CCC1=O)C(=O)N(C1CCCCC1)C
• InChI: InChI=1S/C22H32N2O3/c1-23(19-6-4-3-5-7-19)22(26)18-10-13-21(25)24(16-18)15-14-17-8-11-20(27-2)12-9-17/h8-9,11-12,18-19H,3-7,10,13-16H2,1-2H3
• InChIKey: ZVOVKVCTANLIJU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7624292
• LogD (pH = 7.4): 2.7624304
• Log P: 2.7624304
• 摩尔折射率: 106.3021 cm^3
• 极化性: 41.426884 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 3.48
• LOG S: -2.98
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5