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

• ChemBase编号: 673594
• 分子式: C28H30N4O3
• 平均质量: 470.5628
• 单一同位素质量: 470.23179084
• SMILES: c1(c(=O)c(cn(c1)C1CC1)C(=O)NC1CCCCC1)C(=O)NC(c1ccncc1)c1ccccc1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)NC1CCCCC1)C1CC1)NC(c1ccncc1)c1ccccc1
• InChI: InChI=1S/C28H30N4O3/c33-26-23(27(34)30-21-9-5-2-6-10-21)17-32(22-11-12-22)18-24(26)28(35)31-25(19-7-3-1-4-8-19)20-13-15-29-16-14-20/h1,3-4,7-8,13-18,21-22,25H,2,5-6,9-12H2,(H,30,34)(H,31,35)
• InChIKey: OELXDKCBMCUBCJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.719023
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.1143465
• LogD (pH = 7.4): 3.2190642
• Log P: 3.2206285
• 摩尔折射率: 133.4614 cm^3
• 极化性: 51.2796 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: 1.53
• LOG S: -7.31
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 7