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

• ChemBase编号: 618233
• 分子式: C24H31ClN4O3
• 平均质量: 458.98094
• 单一同位素质量: 458.20846855
• SMILES: c1(c(=O)c(C(=O)NC(C)C)cn(c1)CC(C)C)C(=O)N1CCN(c2ccc(cc2)Cl)CC1
• Canonical SMILES: CC(Cn1cc(C(=O)N2CCN(CC2)c2ccc(cc2)Cl)c(=O)c(c1)C(=O)NC(C)C)C
• InChI: InChI=1S/C24H31ClN4O3/c1-16(2)13-27-14-20(23(31)26-17(3)4)22(30)21(15-27)24(32)29-11-9-28(10-12-29)19-7-5-18(25)6-8-19/h5-8,14-17H,9-13H2,1-4H3,(H,26,31)
• InChIKey: AXNFEYWJOXNZLT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.272558
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2477283
• LogD (pH = 7.4): 3.248391
• Log P: 3.2483993
• 摩尔折射率: 127.6592 cm^3
• 极化性: 48.17746 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: 1.54
• LOG S: -6.35
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 4