N-[(4-fluorophenyl)methyl]-5-(4-methylpiperidine-1-carbonyl)-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 620882
• 分子式: C23H28FN3O3
• 平均质量: 413.4851232
• 单一同位素质量: 413.21146999
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NCc1ccc(F)cc1)C(=O)N1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)C(=O)c1cn(cc(c1=O)C(=O)NCc1ccc(cc1)F)C(C)C
• InChI: InChI=1S/C23H28FN3O3/c1-15(2)27-13-19(22(29)25-12-17-4-6-18(24)7-5-17)21(28)20(14-27)23(30)26-10-8-16(3)9-11-26/h4-7,13-16H,8-12H2,1-3H3,(H,25,29)
• InChIKey: VPUIPGIIEXSKOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-5-(4-methylpiperidine-1-carbonyl)-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-1-isopropyl-5-(4-methylpiperidine-1-carbonyl)-4-oxopyridine-3-carboxamide
• 别名: N-(4-fluorobenzyl)-1-isopropyl-5-[(4-methyl-1-piperidinyl)carbonyl]-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.486049
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6663713
• LogD (pH = 7.4): 2.666372
• Log P: 2.666372
• 摩尔折射率: 114.0812 cm^3
• 极化性: 43.000336 Å^3
• 极化表面积: 69.72 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: 1.68
• LOG S: -6.24
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 4