1-cyclopentyl-N-{[2-fluoro-5-(trifluoromethyl)phenyl]methyl}-4-oxo-5-(piperidine-1-carbonyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 569883
• 分子式: C25H27F4N3O3
• 平均质量: 493.4937928
• 单一同位素质量: 493.19885462
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NCc1cc(C(F)(F)F)ccc1F)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)N1CCCCC1)C1CCCC1)NCc1cc(ccc1F)C(F)(F)F
• InChI: InChI=1S/C25H27F4N3O3/c26-21-9-8-17(25(27,28)29)12-16(21)13-30-23(34)19-14-32(18-6-2-3-7-18)15-20(22(19)33)24(35)31-10-4-1-5-11-31/h8-9,12,14-15,18H,1-7,10-11,13H2,(H,30,34)
• InChIKey: DBEQQXSXLLFCHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N-{[2-fluoro-5-(trifluoromethyl)phenyl]methyl}-4-oxo-5-(piperidine-1-carbonyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-N-{[2-fluoro-5-(trifluoromethyl)phenyl]methyl}-4-oxo-5-(piperidine-1-carbonyl)pyridine-3-carboxamide
• 别名: 1-cyclopentyl-N-[2-fluoro-5-(trifluoromethyl)benzyl]-4-oxo-5-(1-piperidinylcarbonyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.214753
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8385196
• LogD (pH = 7.4): 3.8385196
• Log P: 3.8385203
• 摩尔折射率: 122.7521 cm^3
• 极化性: 45.288055 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: 2.68
• LOG S: -7.83
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 5