N-butyl-1-cyclohexyl-5-[4-(4-methylphenyl)piperazine-1-carbonyl]-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 356706
• 分子式: C28H38N4O3
• 平均质量: 478.62632
• 单一同位素质量: 478.2943911
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NCCCC)C(=O)N1CCN(c2ccc(cc2)C)CC1
• Canonical SMILES: CCCCNC(=O)c1cn(cc(c1=O)C(=O)N1CCN(CC1)c1ccc(cc1)C)C1CCCCC1
• InChI: InChI=1S/C28H38N4O3/c1-3-4-14-29-27(34)24-19-32(22-8-6-5-7-9-22)20-25(26(24)33)28(35)31-17-15-30(16-18-31)23-12-10-21(2)11-13-23/h10-13,19-20,22H,3-9,14-18H2,1-2H3,(H,29,34)
• InChIKey: DBJBHPIBILWZLT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.410939
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.2536306
• LogD (pH = 7.4): 4.263137
• Log P: 4.2632594
• 摩尔折射率: 139.8718 cm^3
• 极化性: 52.86308 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: 2.48
• LOG S: -7.86
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 5