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

• ChemBase编号: 549493
• 分子式: C23H38N4O3
• 平均质量: 418.57282
• 单一同位素质量: 418.2943911
• SMILES: c1(c(=O)c(cn(c1)CC(C)C)C(=O)NCCC(C)C)C(=O)N1CCN(CC1)C(C)C
• Canonical SMILES: CC(CCNC(=O)c1cn(CC(C)C)cc(c1=O)C(=O)N1CCN(CC1)C(C)C)C
• InChI: InChI=1S/C23H38N4O3/c1-16(2)7-8-24-22(29)19-14-25(13-17(3)4)15-20(21(19)28)23(30)27-11-9-26(10-12-27)18(5)6/h14-18H,7-13H2,1-6H3,(H,24,29)
• InChIKey: WBEQRFOVSUDCOY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.447695
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9646665
• LogD (pH = 7.4): 2.248357
• Log P: 2.3641527
• 摩尔折射率: 120.7781 cm^3
• 极化性: 46.3051 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.91
• LOG S: -4.08
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 5