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

• ChemBase编号: 581901
• 分子式: C24H36N4O3
• 平均质量: 428.56764
• 单一同位素质量: 428.27874103
• SMILES: c1(c(=O)c(C(=O)NC2CC2)cn(c1)CC1CCCCC1)C(=O)N1CCN(CC1)C(C)C
• Canonical SMILES: CC(N1CCN(CC1)C(=O)c1cn(CC2CCCCC2)cc(c1=O)C(=O)NC1CC1)C
• InChI: InChI=1S/C24H36N4O3/c1-17(2)27-10-12-28(13-11-27)24(31)21-16-26(14-18-6-4-3-5-7-18)15-20(22(21)29)23(30)25-19-8-9-19/h15-19H,3-14H2,1-2H3,(H,25,30)
• InChIKey: ZAXFKXSSEFHQRF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.202461
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.689293
• LogD (pH = 7.4): 1.9729836
• Log P: 2.0887792
• 摩尔折射率: 121.5679 cm^3
• 极化性: 46.694237 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: 1.6
• LOG S: -4.04
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 5