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

• ChemBase编号: 834429
• 分子式: C25H28F3N3O4
• 平均质量: 491.5027296
• 单一同位素质量: 491.20319105
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NCc1cc(OC(F)(F)F)ccc1)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)N1CCCCC1)C1CCCC1)NCc1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C25H28F3N3O4/c26-25(27,28)35-19-10-6-7-17(13-19)14-29-23(33)20-15-31(18-8-2-3-9-18)16-21(22(20)32)24(34)30-11-4-1-5-12-30/h6-7,10,13,15-16,18H,1-5,8-9,11-12,14H2,(H,29,33)
• InChIKey: ITGPCAVUANBWHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.682067
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.2490807
• LogD (pH = 7.4): 4.249081
• Log P: 4.2490816
• 摩尔折射率: 119.6323 cm^3
• 极化性: 46.257637 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.68
• LOG S: -7.38
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 6