N3-butyl-1-cyclohexyl-4-oxo-N5-[2-(pyridin-4-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 338122
• 分子式: C24H32N4O3
• 平均质量: 424.53588
• 单一同位素质量: 424.2474409
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NCCCC)C(=O)NCCc1ccncc1
• Canonical SMILES: CCCCNC(=O)c1cn(cc(c1=O)C(=O)NCCc1ccncc1)C1CCCCC1
• InChI: InChI=1S/C24H32N4O3/c1-2-3-12-26-23(30)20-16-28(19-7-5-4-6-8-19)17-21(22(20)29)24(31)27-15-11-18-9-13-25-14-10-18/h9-10,13-14,16-17,19H,2-8,11-12,15H2,1H3,(H,26,30)(H,27,31)
• InChIKey: CYWTWMNLZSYLSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-butyl-1-cyclohexyl-4-oxo-N5-[2-(pyridin-4-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-butyl-1-cyclohexyl-4-oxo-N5-[2-(pyridin-4-yl)ethyl]pyridine-3,5-dicarboxamide
• 别名: N-butyl-1-cyclohexyl-4-oxo-N'-[2-(4-pyridinyl)ethyl]-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.915175
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4670887
• LogD (pH = 7.4): 2.5816479
• Log P: 2.583384
• 摩尔折射率: 120.596 cm^3
• 极化性: 46.108067 Å^3
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.54
• LOG S: -7.02
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 7