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

• ChemBase编号: 740084
• 分子式: C29H34N4O3
• 平均质量: 486.60526
• 单一同位素质量: 486.26309097
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NC(C)(C)C)C(=O)NC(c1ccncc1)c1ccccc1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)NC(C)(C)C)C1CCCCC1)NC(c1ccncc1)c1ccccc1
• InChI: InChI=1S/C29H34N4O3/c1-29(2,3)32-28(36)24-19-33(22-12-8-5-9-13-22)18-23(26(24)34)27(35)31-25(20-10-6-4-7-11-20)21-14-16-30-17-15-21/h4,6-7,10-11,14-19,22,25H,5,8-9,12-13H2,1-3H3,(H,31,35)(H,32,36)
• InChIKey: GSQIVMPBTSWOIB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.881518
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.7027416
• LogD (pH = 7.4): 3.8074598
• Log P: 3.8090236
• 摩尔折射率: 140.0558 cm^3
• 极化性: 53.84925 Å^3
• 极化表面积: 91.4 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: 2
• Log P: 2.41
• LOG S: -7.95
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 7