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

• ChemBase编号: 350561
• 分子式: C28H26FN3O2
• 平均质量: 455.5233432
• 单一同位素质量: 455.20090531
• SMILES: c1(c(c(=O)cc(n1Cc1ccncc1)C)C(=O)NCc1ccc(F)cc1)CCc1ccccc1
• Canonical SMILES: Fc1ccc(cc1)CNC(=O)c1c(=O)cc(n(c1CCc1ccccc1)Cc1ccncc1)C
• InChI: InChI=1S/C28H26FN3O2/c1-20-17-26(33)27(28(34)31-18-22-7-10-24(29)11-8-22)25(12-9-21-5-3-2-4-6-21)32(20)19-23-13-15-30-16-14-23/h2-8,10-11,13-17H,9,12,18-19H2,1H3,(H,31,34)
• InChIKey: UWSMAUAHCPSQCL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.4927
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.5176005
• LogD (pH = 7.4): 4.539504
• Log P: 4.5397925
• 摩尔折射率: 133.8472 cm^3
• 极化性: 49.64703 Å^3
• 极化表面积: 62.3 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: 1
• Log P: 3.16
• LOG S: -6.79
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 8