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

• ChemBase编号: 697277
• 分子式: C24H24FN3O3
• 平均质量: 421.4640632
• 单一同位素质量: 421.18016986
• SMILES: c1(c(=O)c(cn(c1)CCCc1ccccc1)C(=O)NC)C(=O)NCc1ccc(F)cc1
• Canonical SMILES: CNC(=O)c1cn(CCCc2ccccc2)cc(c1=O)C(=O)NCc1ccc(cc1)F
• InChI: InChI=1S/C24H24FN3O3/c1-26-23(30)20-15-28(13-5-8-17-6-3-2-4-7-17)16-21(22(20)29)24(31)27-14-18-9-11-19(25)12-10-18/h2-4,6-7,9-12,15-16H,5,8,13-14H2,1H3,(H,26,30)(H,27,31)
• InChIKey: UFPRQGUVSGLNPJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.387802
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9896305
• LogD (pH = 7.4): 2.9896307
• Log P: 2.9896307
• 摩尔折射率: 117.2951 cm^3
• 极化性: 44.024357 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: 1.91
• LOG S: -7.21
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 8