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

• ChemBase编号: 851947
• 分子式: C24H38N4O3
• 平均质量: 430.58352
• 单一同位素质量: 430.2943911
• SMILES: c1(c(=O)c(C(=O)NC(C)C)cn(c1)CC1CCCCC1)C(=O)N1CCN(CC1)C(C)C
• Canonical SMILES: CC(NC(=O)c1cn(CC2CCCCC2)cc(c1=O)C(=O)N1CCN(CC1)C(C)C)C
• InChI: InChI=1S/C24H38N4O3/c1-17(2)25-23(30)20-15-26(14-19-8-6-5-7-9-19)16-21(22(20)29)24(31)28-12-10-27(11-13-28)18(3)4/h15-19H,5-14H2,1-4H3,(H,25,30)
• InChIKey: LKMJECRGQRVINT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.303018
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9971115
• LogD (pH = 7.4): 2.280802
• Log P: 2.3965976
• 摩尔折射率: 123.5241 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.95
• LOG S: -4.03
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 4