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

• ChemBase编号: 604804
• 分子式: C25H34N4O3
• 平均质量: 438.56246
• 单一同位素质量: 438.26309097
• SMILES: c1(c(=O)c(cn(c1)CCC(C)C)C(=O)NC)C(=O)N1CCN(c2c(ccc(c2)C)C)CC1
• Canonical SMILES: CNC(=O)c1cn(CCC(C)C)cc(c1=O)C(=O)N1CCN(CC1)c1cc(C)ccc1C
• InChI: InChI=1S/C25H34N4O3/c1-17(2)8-9-27-15-20(24(31)26-5)23(30)21(16-27)25(32)29-12-10-28(11-13-29)22-14-18(3)6-7-19(22)4/h6-7,14-17H,8-13H2,1-5H3,(H,26,31)
• InChIKey: SANMDHMHULSVRE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.463461
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2564876
• LogD (pH = 7.4): 3.2643285
• Log P: 3.2644293
• 摩尔折射率: 128.4474 cm^3
• 极化性: 47.99207 Å^3
• 极化表面积: 72.96 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: 3
• 质子供体: 1
• Log P: 1.34
• LOG S: -6.75
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 5