1-(2-methylpropyl)-4-oxo-5-(piperidine-1-carbonyl)-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 693244
• 分子式: C23H27F3N4O3
• 平均质量: 464.4806896
• 单一同位素质量: 464.2035254
• SMILES: c1(c(=O)c(C(=O)NC(C(F)(F)F)c2ncccc2)cn(c1)CC(C)C)C(=O)N1CCCCC1
• Canonical SMILES: CC(Cn1cc(C(=O)NC(C(F)(F)F)c2ccccn2)c(=O)c(c1)C(=O)N1CCCCC1)C
• InChI: InChI=1S/C23H27F3N4O3/c1-15(2)12-29-13-16(19(31)17(14-29)22(33)30-10-6-3-7-11-30)21(32)28-20(23(24,25)26)18-8-4-5-9-27-18/h4-5,8-9,13-15,20H,3,6-7,10-12H2,1-2H3,(H,28,32)
• InChIKey: VORLVYGJENESLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylpropyl)-4-oxo-5-(piperidine-1-carbonyl)-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-(2-methylpropyl)-4-oxo-5-(piperidine-1-carbonyl)-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]pyridine-3-carboxamide
• 别名: 1-isobutyl-4-oxo-5-(1-piperidinylcarbonyl)-N-[2,2,2-trifluoro-1-(2-pyridinyl)ethyl]-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.37005
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.730211
• LogD (pH = 7.4): 2.7342196
• Log P: 2.738423
• 摩尔折射率: 116.4093 cm^3
• 极化性: 43.567013 Å^3
• 极化表面积: 82.61 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: 1.21
• LOG S: -5.95
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 5