1-cyclopentyl-N-[(2,4-difluorophenyl)methyl]-4-oxo-5-(piperidine-1-carbonyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 617333
• 分子式: C24H27F2N3O3
• 平均质量: 443.4862864
• 单一同位素质量: 443.20204818
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NCc1c(cc(cc1)F)F)C(=O)N1CCCCC1
• Canonical SMILES: Fc1ccc(c(c1)F)CNC(=O)c1cn(cc(c1=O)C(=O)N1CCCCC1)C1CCCC1
• InChI: InChI=1S/C24H27F2N3O3/c25-17-9-8-16(21(26)12-17)13-27-23(31)19-14-29(18-6-2-3-7-18)15-20(22(19)30)24(32)28-10-4-1-5-11-28/h8-9,12,14-15,18H,1-7,10-11,13H2,(H,27,31)
• InChIKey: GIMDBUGJNJGYDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N-[(2,4-difluorophenyl)methyl]-4-oxo-5-(piperidine-1-carbonyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-N-[(2,4-difluorophenyl)methyl]-4-oxo-5-(piperidine-1-carbonyl)pyridine-3-carboxamide
• 别名: 1-cyclopentyl-N-(2,4-difluorobenzyl)-4-oxo-5-(1-piperidinylcarbonyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.953209
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.103373
• LogD (pH = 7.4): 3.1033735
• Log P: 3.1033738
• 摩尔折射率: 116.9948 cm^3
• 极化性: 43.838478 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: 1.94
• LOG S: -7.62
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 5