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

• ChemBase编号: 630917
• 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)NCC)C(=O)N1CCN(c2c(C)cccc2)CC1
• Canonical SMILES: CCNC(=O)c1cn(CCc2ccccc2)cc(c1=O)C(=O)N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C28H32N4O3/c1-3-29-27(34)23-19-30(14-13-22-10-5-4-6-11-22)20-24(26(23)33)28(35)32-17-15-31(16-18-32)25-12-8-7-9-21(25)2/h4-12,19-20H,3,13-18H2,1-2H3,(H,29,34)
• InChIKey: XYVHMZRANOETFA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.305641
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5043228
• LogD (pH = 7.4): 3.50996
• Log P: 3.5100322
• 摩尔折射率: 139.1002 cm^3
• 极化性: 52.059788 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: 1.49
• LOG S: -7.29
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 6