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

• ChemBase编号: 585568
• 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)NCc1c(OC(F)(F)F)cccc1)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)N1CCCCC1)C1CCCC1)NCc1ccccc1OC(F)(F)F
• InChI: InChI=1S/C25H28F3N3O4/c26-25(27,28)35-21-11-5-2-8-17(21)14-29-23(33)19-15-31(18-9-3-4-10-18)16-20(22(19)32)24(34)30-12-6-1-7-13-30/h2,5,8,11,15-16,18H,1,3-4,6-7,9-10,12-14H2,(H,29,33)
• InChIKey: HACPMNXSHPNNMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.679413
• 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: 46.257835 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: -7.58
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 6