1-cyclohexyl-4-oxo-N-[phenyl(pyridin-4-yl)methyl]-5-(pyrrolidine-1-carbonyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 375809
• 分子式: C29H32N4O3
• 平均质量: 484.58938
• 单一同位素质量: 484.2474409
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NC(c1ccncc1)c1ccccc1)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)N1CCCC1)C1CCCCC1)NC(c1ccncc1)c1ccccc1
• InChI: InChI=1S/C29H32N4O3/c34-27-24(28(35)31-26(21-9-3-1-4-10-21)22-13-15-30-16-14-22)19-33(23-11-5-2-6-12-23)20-25(27)29(36)32-17-7-8-18-32/h1,3-4,9-10,13-16,19-20,23,26H,2,5-8,11-12,17-18H2,(H,31,35)
• InChIKey: RIPLGHXVBUBZKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-4-oxo-N-[phenyl(pyridin-4-yl)methyl]-5-(pyrrolidine-1-carbonyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-cyclohexyl-4-oxo-N-[phenyl(pyridin-4-yl)methyl]-5-(pyrrolidine-1-carbonyl)pyridine-3-carboxamide
• 别名: 1-cyclohexyl-4-oxo-N-[phenyl(4-pyridinyl)methyl]-5-(1-pyrrolidinylcarbonyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.821716
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2782555
• LogD (pH = 7.4): 3.3829737
• Log P: 3.3845377
• 摩尔折射率: 138.6879 cm^3
• 极化性: 53.120735 Å^3
• 极化表面积: 82.61 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: 1.51
• LOG S: -7.06
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 6