N-[(5-fluoro-2-methylphenyl)methyl]-1-(2-methylpropyl)-4-oxo-5-(piperidine-1-carbonyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 766178
• 分子式: C24H30FN3O3
• 平均质量: 427.5117032
• 单一同位素质量: 427.22712006
• SMILES: c1(c(=O)c(cn(c1)CC(C)C)C(=O)NCc1c(ccc(c1)F)C)C(=O)N1CCCCC1
• Canonical SMILES: CC(Cn1cc(C(=O)NCc2cc(F)ccc2C)c(=O)c(c1)C(=O)N1CCCCC1)C
• InChI: InChI=1S/C24H30FN3O3/c1-16(2)13-27-14-20(23(30)26-12-18-11-19(25)8-7-17(18)3)22(29)21(15-27)24(31)28-9-5-4-6-10-28/h7-8,11,14-16H,4-6,9-10,12-13H2,1-3H3,(H,26,30)
• InChIKey: KEXNFLNFWIXHCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-fluoro-2-methylphenyl)methyl]-1-(2-methylpropyl)-4-oxo-5-(piperidine-1-carbonyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[(5-fluoro-2-methylphenyl)methyl]-1-(2-methylpropyl)-4-oxo-5-(piperidine-1-carbonyl)pyridine-3-carboxamide
• 别名: N-(5-fluoro-2-methylbenzyl)-1-isobutyl-4-oxo-5-(1-piperidinylcarbonyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.658757
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3636937
• LogD (pH = 7.4): 3.3636944
• Log P: 3.3636944
• 摩尔折射率: 119.1506 cm^3
• 极化性: 44.760685 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.23
• LOG S: -6.16
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 5