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

• ChemBase编号: 560499
• 分子式: C25H34N4O3
• 平均质量: 438.56246
• 单一同位素质量: 438.26309097
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NCCCC)C(=O)NCCCc1ccncc1
• Canonical SMILES: CCCCNC(=O)c1cn(cc(c1=O)C(=O)NCCCc1ccncc1)C1CCCCC1
• InChI: InChI=1S/C25H34N4O3/c1-2-3-13-27-24(31)21-17-29(20-9-5-4-6-10-20)18-22(23(21)30)25(32)28-14-7-8-19-11-15-26-16-12-19/h11-12,15-18,20H,2-10,13-14H2,1H3,(H,27,31)(H,28,32)
• InChIKey: DOANTTJWCCLXIM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.003536
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.911252
• LogD (pH = 7.4): 3.0262094
• Log P: 3.0279527
• 摩尔折射率: 125.197 cm^3
• 极化性: 47.947945 Å^3
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.92
• LOG S: -7.47
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 8