1-benzyl-4-oxo-N3-[(1-phenylcyclohexyl)methyl]-N5-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 631317
• 分子式: C30H35N3O3
• 平均质量: 485.6172
• 单一同位素质量: 485.267842
• SMILES: c1(c(=O)c(cn(c1)Cc1ccccc1)C(=O)NCC1(c2ccccc2)CCCCC1)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)c1cn(Cc2ccccc2)cc(c1=O)C(=O)NCC1(CCCCC1)c1ccccc1)C
• InChI: InChI=1S/C30H35N3O3/c1-22(2)32-29(36)26-20-33(18-23-12-6-3-7-13-23)19-25(27(26)34)28(35)31-21-30(16-10-5-11-17-30)24-14-8-4-9-15-24/h3-4,6-9,12-15,19-20,22H,5,10-11,16-18,21H2,1-2H3,(H,31,35)(H,32,36)
• InChIKey: DNJISFLFWXJDCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-4-oxo-N3-[(1-phenylcyclohexyl)methyl]-N5-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: 1-benzyl-N3-isopropyl-4-oxo-N5-[(1-phenylcyclohexyl)methyl]pyridine-3,5-dicarboxamide
• 别名: 1-benzyl-N-isopropyl-4-oxo-N'-[(1-phenylcyclohexyl)methyl]-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.934306
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.7886963
• LogD (pH = 7.4): 4.788697
• Log P: 4.788697
• 摩尔折射率: 142.5156 cm^3
• 极化性: 54.75704 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.94
• LOG S: -8.14
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 7