3-(4-methoxy-3,5-dimethylbenzoyl)-N-(3-methoxyphenyl)piperidine-1-carboxamide

• ChemBase编号: 333206
• 分子式: C23H28N2O4
• 平均质量: 396.47942
• 单一同位素质量: 396.20490739
• SMILES: C(=O)(N1CC(C(=O)c2cc(c(c(c2)C)OC)C)CCC1)Nc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)NC(=O)N1CCCC(C1)C(=O)c1cc(C)c(c(c1)C)OC
• InChI: InChI=1S/C23H28N2O4/c1-15-11-18(12-16(2)22(15)29-4)21(26)17-7-6-10-25(14-17)23(27)24-19-8-5-9-20(13-19)28-3/h5,8-9,11-13,17H,6-7,10,14H2,1-4H3,(H,24,27)
• InChIKey: NWPJFPJUUGZRNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methoxy-3,5-dimethylbenzoyl)-N-(3-methoxyphenyl)piperidine-1-carboxamide
• IUPAC传统名: 3-(4-methoxy-3,5-dimethylbenzoyl)-N-(3-methoxyphenyl)piperidine-1-carboxamide
• 别名: 3-(4-methoxy-3,5-dimethylbenzoyl)-N-(3-methoxyphenyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.002447
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.0195203
• LogD (pH = 7.4): 4.0195193
• Log P: 4.0195203
• 摩尔折射率: 114.4449 cm^3
• 极化性: 43.036076 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.32
• LOG S: -5.61
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 3