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

• ChemBase编号: 685456
• 分子式: C24H38N4O3
• 平均质量: 430.58352
• 单一同位素质量: 430.2943911
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NCCCC)C(=O)N1CCN(CC1)C(C)C
• Canonical SMILES: CCCCNC(=O)c1cn(cc(c1=O)C(=O)N1CCN(CC1)C(C)C)C1CCCCC1
• InChI: InChI=1S/C24H38N4O3/c1-4-5-11-25-23(30)20-16-28(19-9-7-6-8-10-19)17-21(22(20)29)24(31)27-14-12-26(13-15-27)18(2)3/h16-19H,4-15H2,1-3H3,(H,25,30)
• InChIKey: ICPLFQXENBDVDT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.40154
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2326148
• LogD (pH = 7.4): 2.5163054
• Log P: 2.6321008
• 摩尔折射率: 123.4995 cm^3
• 极化性: 47.419205 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: 4
• 质子供体: 1
• Log P: 2.08
• LOG S: -4.9
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 4