N3-[1-(4-fluorophenyl)ethyl]-N5-methyl-4-oxo-1-(3-phenylpropyl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 781471
• 分子式: C25H26FN3O3
• 平均质量: 435.4906432
• 单一同位素质量: 435.19581993
• SMILES: c1(c(=O)c(cn(c1)CCCc1ccccc1)C(=O)NC)C(=O)NC(c1ccc(cc1)F)C
• Canonical SMILES: CNC(=O)c1cn(CCCc2ccccc2)cc(c1=O)C(=O)NC(c1ccc(cc1)F)C
• InChI: InChI=1S/C25H26FN3O3/c1-17(19-10-12-20(26)13-11-19)28-25(32)22-16-29(15-21(23(22)30)24(31)27-2)14-6-9-18-7-4-3-5-8-18/h3-5,7-8,10-13,15-17H,6,9,14H2,1-2H3,(H,27,31)(H,28,32)
• InChIKey: WJRIHFFBFDDRBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-[1-(4-fluorophenyl)ethyl]-N5-methyl-4-oxo-1-(3-phenylpropyl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-[1-(4-fluorophenyl)ethyl]-N5-methyl-4-oxo-1-(3-phenylpropyl)pyridine-3,5-dicarboxamide
• 别名: N-[1-(4-fluorophenyl)ethyl]-N'-methyl-4-oxo-1-(3-phenylpropyl)-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 13.446562
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.4062054
• LogD (pH = 7.4): 3.4062054
• Log P: 3.4062057
• 摩尔折射率: 121.7139 cm^3
• 极化性: 45.86141 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: 2.22
• LOG S: -7.45
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 8