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

• ChemBase编号: 729420
• 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)CC(C)C)C(=O)NCC)C(=O)N1CCN(c2c(ccc(c2)C)C)CC1
• Canonical SMILES: CCNC(=O)c1cn(CC(C)C)cc(c1=O)C(=O)N1CCN(CC1)c1cc(C)ccc1C
• InChI: InChI=1S/C25H34N4O3/c1-6-26-24(31)20-15-27(14-17(2)3)16-21(23(20)30)25(32)29-11-9-28(10-12-29)22-13-18(4)7-8-19(22)5/h7-8,13,15-17H,6,9-12,14H2,1-5H3,(H,26,31)
• InChIKey: NBYNRSXDBXBAEQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.3538265
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2466807
• LogD (pH = 7.4): 3.2545216
• Log P: 3.2546225
• 摩尔折射率: 128.518 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: -6.44
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 4