1-(cyclohexylmethyl)-N-(diphenylmethyl)-6-oxopiperidine-3-carboxamide

• ChemBase编号: 565912
• 分子式: C26H32N2O2
• 平均质量: 404.54448
• 单一同位素质量: 404.24637827
• SMILES: N1(C(=O)CCC(C(=O)NC(c2ccccc2)c2ccccc2)C1)CC1CCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CC1CCCCC1)NC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C26H32N2O2/c29-24-17-16-23(19-28(24)18-20-10-4-1-5-11-20)26(30)27-25(21-12-6-2-7-13-21)22-14-8-3-9-15-22/h2-3,6-9,12-15,20,23,25H,1,4-5,10-11,16-19H2,(H,27,30)
• InChIKey: FIWSLEAJGQNMHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-N-(diphenylmethyl)-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-N-(diphenylmethyl)-6-oxopiperidine-3-carboxamide
• 别名: 1-(cyclohexylmethyl)-N-(diphenylmethyl)-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.511958
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.507017
• LogD (pH = 7.4): 4.507017
• Log P: 4.5070176
• 摩尔折射率: 119.2008 cm^3
• 极化性: 46.67001 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: 4.71
• LOG S: -5.43
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6