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

• ChemBase编号: 514468
• 分子式: C24H36N2O3
• 平均质量: 400.55424
• 单一同位素质量: 400.27259302
• SMILES: N1(C(=O)CCC(C(=O)NCCC2CCCCCC2)C1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1CC(CCC1=O)C(=O)NCCC1CCCCCC1
• InChI: InChI=1S/C24H36N2O3/c1-29-22-11-8-20(9-12-22)15-17-26-18-21(10-13-23(26)27)24(28)25-16-14-19-6-4-2-3-5-7-19/h8-9,11-12,19,21H,2-7,10,13-18H2,1H3,(H,25,28)
• InChIKey: RTURJBJKSXENIP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.877923
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6649506
• LogD (pH = 7.4): 3.6649508
• Log P: 3.6649508
• 摩尔折射率: 115.4152 cm^3
• 极化性: 45.109642 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.8
• LOG S: -4.7
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7