3-(3,4-dimethoxybenzoyl)-N-(2,6-dimethylphenyl)piperidine-1-carboxamide

• ChemBase编号: 370668
• 分子式: C23H28N2O4
• 平均质量: 396.47942
• 单一同位素质量: 396.20490739
• SMILES: C(=O)(Nc1c(cccc1C)C)N1CC(C(=O)c2cc(c(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(ccc1OC)C(=O)C1CCCN(C1)C(=O)Nc1c(C)cccc1C
• InChI: InChI=1S/C23H28N2O4/c1-15-7-5-8-16(2)21(15)24-23(27)25-12-6-9-18(14-25)22(26)17-10-11-19(28-3)20(13-17)29-4/h5,7-8,10-11,13,18H,6,9,12,14H2,1-4H3,(H,24,27)
• InChIKey: ZXMCXFVOBPMAAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-dimethoxybenzoyl)-N-(2,6-dimethylphenyl)piperidine-1-carboxamide
• IUPAC传统名: 3-(3,4-dimethoxybenzoyl)-N-(2,6-dimethylphenyl)piperidine-1-carboxamide
• 别名: 3-(3,4-dimethoxybenzoyl)-N-(2,6-dimethylphenyl)-1-piperidinecarboxamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.799045
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.0195203
• LogD (pH = 7.4): 4.01952
• Log P: 4.0195203
• 摩尔折射率: 114.4449 cm^3
• 极化性: 43.036926 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.77
• LOG S: -4.95
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 3