N-benzyl-5-[4-(4-methylphenyl)piperazine-1-carbonyl]-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 467852
• 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)C(C)C)C(=O)NCc1ccccc1)C(=O)N1CCN(c2ccc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1)C(=O)c1cn(cc(c1=O)C(=O)NCc1ccccc1)C(C)C
• InChI: InChI=1S/C28H32N4O3/c1-20(2)32-18-24(27(34)29-17-22-7-5-4-6-8-22)26(33)25(19-32)28(35)31-15-13-30(14-16-31)23-11-9-21(3)10-12-23/h4-12,18-20H,13-17H2,1-3H3,(H,29,34)
• InChIKey: GENOHLWDQOYVKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-5-[4-(4-methylphenyl)piperazine-1-carbonyl]-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-benzyl-1-isopropyl-5-[4-(4-methylphenyl)piperazine-1-carbonyl]-4-oxopyridine-3-carboxamide
• 别名: N-benzyl-1-isopropyl-5-{[4-(4-methylphenyl)-1-piperazinyl]carbonyl}-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.128932
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.628317
• LogD (pH = 7.4): 3.6378233
• Log P: 3.637946
• 摩尔折射率: 138.764 cm^3
• 极化性: 52.13325 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: 1.67
• LOG S: -7.27
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 5