2-[(2-fluorophenyl)methyl]-1,6-dimethyl-4-oxo-N-(pyridin-4-ylmethyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 835198
• 分子式: C21H20FN3O2
• 平均质量: 365.4008032
• 单一同位素质量: 365.15395512
• SMILES: c1(c(c(=O)cc(n1C)C)C(=O)NCc1ccncc1)Cc1c(F)cccc1
• Canonical SMILES: Cc1cc(=O)c(c(n1C)Cc1ccccc1F)C(=O)NCc1ccncc1
• InChI: InChI=1S/C21H20FN3O2/c1-14-11-19(26)20(21(27)24-13-15-7-9-23-10-8-15)18(25(14)2)12-16-5-3-4-6-17(16)22/h3-11H,12-13H2,1-2H3,(H,24,27)
• InChIKey: CRHAPWVEQUJYRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-fluorophenyl)methyl]-1,6-dimethyl-4-oxo-N-(pyridin-4-ylmethyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 2-[(2-fluorophenyl)methyl]-1,6-dimethyl-4-oxo-N-(pyridin-4-ylmethyl)pyridine-3-carboxamide
• 别名: 2-(2-fluorobenzyl)-1,6-dimethyl-4-oxo-N-(4-pyridinylmethyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.282831
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2610662
• LogD (pH = 7.4): 2.3691294
• Log P: 2.3707504
• 摩尔折射率: 104.6336 cm^3
• 极化性: 38.300148 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.21
• LOG S: -3.88
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 5