1-(cyclohexylmethyl)-N-[2-(3,4-dimethoxyphenyl)propan-2-yl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 827668
• 分子式: C24H36N2O4
• 平均质量: 416.55364
• 单一同位素质量: 416.26750764
• SMILES: N1(C(=O)CCC(C(=O)NC(c2cc(c(cc2)OC)OC)(C)C)C1)CC1CCCCC1
• Canonical SMILES: COc1cc(ccc1OC)C(NC(=O)C1CCC(=O)N(C1)CC1CCCCC1)(C)C
• InChI: InChI=1S/C24H36N2O4/c1-24(2,19-11-12-20(29-3)21(14-19)30-4)25-23(28)18-10-13-22(27)26(16-18)15-17-8-6-5-7-9-17/h11-12,14,17-18H,5-10,13,15-16H2,1-4H3,(H,25,28)
• InChIKey: WZKWOWKCMKQVMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-N-[2-(3,4-dimethoxyphenyl)propan-2-yl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-N-[2-(3,4-dimethoxyphenyl)propan-2-yl]-6-oxopiperidine-3-carboxamide
• 别名: 1-(cyclohexylmethyl)-N-[1-(3,4-dimethoxyphenyl)-1-methylethyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.146051
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1045861
• LogD (pH = 7.4): 3.1045864
• Log P: 3.1045864
• 摩尔折射率: 116.9014 cm^3
• 极化性: 45.78865 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.73
• LOG S: -4.29
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5