N-methyl-5-{4-[(3-methylphenyl)methyl]piperazine-1-carbonyl}-4-oxo-1-(2-phenylethyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 775158
• 分子式: C28H32N4O3
• 平均质量: 472.57868
• 单一同位素质量: 472.2474409
• SMILES: c1(c(=O)c(cn(c1)CCc1ccccc1)C(=O)NC)C(=O)N1CCN(Cc2cc(ccc2)C)CC1
• Canonical SMILES: CNC(=O)c1cn(CCc2ccccc2)cc(c1=O)C(=O)N1CCN(CC1)Cc1cccc(c1)C
• InChI: InChI=1S/C28H32N4O3/c1-21-7-6-10-23(17-21)18-30-13-15-32(16-14-30)28(35)25-20-31(12-11-22-8-4-3-5-9-22)19-24(26(25)33)27(34)29-2/h3-10,17,19-20H,11-16,18H2,1-2H3,(H,29,34)
• InChIKey: HWMFLQVFDQXGJR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.366921
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9723128
• LogD (pH = 7.4): 2.9381938
• Log P: 2.986577
• 摩尔折射率: 138.4657 cm^3
• 极化性: 52.443844 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: 4
• 质子供体: 1
• Log P: 2.07
• LOG S: -5.4
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 7