5-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-N-ethyl-4-oxo-1-(2-phenylethyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 664153
• 分子式: C29H34N4O3
• 平均质量: 486.60526
• 单一同位素质量: 486.26309097
• SMILES: c1(c(=O)c(cn(c1)CCc1ccccc1)C(=O)NCC)C(=O)N1CCN(c2c(c(ccc2)C)C)CC1
• Canonical SMILES: CCNC(=O)c1cn(CCc2ccccc2)cc(c1=O)C(=O)N1CCN(CC1)c1cccc(c1C)C
• InChI: InChI=1S/C29H34N4O3/c1-4-30-28(35)24-19-31(14-13-23-10-6-5-7-11-23)20-25(27(24)34)29(36)33-17-15-32(16-18-33)26-12-8-9-21(2)22(26)3/h5-12,19-20H,4,13-18H2,1-3H3,(H,30,35)
• InChIKey: UQRQUCHFXITCGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-N-ethyl-4-oxo-1-(2-phenylethyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-N-ethyl-4-oxo-1-(2-phenylethyl)pyridine-3-carboxamide
• 别名: 5-{[4-(2,3-dimethylphenyl)-1-piperazinyl]carbonyl}-N-ethyl-4-oxo-1-(2-phenylethyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.307214
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.0151362
• LogD (pH = 7.4): 4.023348
• Log P: 4.0234537
• 摩尔折射率: 144.1414 cm^3
• 极化性: 53.82403 Å^3
• 极化表面积: 72.96 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: 3
• 质子供体: 1
• Log P: 1.93
• LOG S: -7.73
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 6