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

• ChemBase编号: 611610
• 分子式: C26H28FN3O2
• 平均质量: 433.5178232
• 单一同位素质量: 433.21655537
• SMILES: c1(c(c(=O)cc(n1C)C)C(=O)NCc1cc2c(N(CCC2)C)cc1)Cc1c(F)cccc1
• Canonical SMILES: O=C(c1c(=O)cc(n(c1Cc1ccccc1F)C)C)NCc1ccc2c(c1)CCCN2C
• InChI: InChI=1S/C26H28FN3O2/c1-17-13-24(31)25(23(30(17)3)15-19-7-4-5-9-21(19)27)26(32)28-16-18-10-11-22-20(14-18)8-6-12-29(22)2/h4-5,7,9-11,13-14H,6,8,12,15-16H2,1-3H3,(H,28,32)
• InChIKey: RRZSMWCRXDIDLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-fluorophenyl)methyl]-1,6-dimethyl-N-[(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 2-[(2-fluorophenyl)methyl]-1,6-dimethyl-N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-4-oxopyridine-3-carboxamide
• 别名: 2-(2-fluorobenzyl)-1,6-dimethyl-N-[(1-methyl-1,2,3,4-tetrahydro-6-quinolinyl)methyl]-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.707639
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.085535
• LogD (pH = 7.4): 4.1795826
• Log P: 4.180924
• 摩尔折射率: 129.1297 cm^3
• 极化性: 46.888557 Å^3
• 极化表面积: 52.65 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: 2
• 质子供体: 1
• Log P: 3.54
• LOG S: -6.18
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 5