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

• ChemBase编号: 329924
• 分子式: C22H26F3N3O4
• 平均质量: 453.4547496
• 单一同位素质量: 453.18754099
• SMILES: c1(c(=O)c(C(=O)NC(C(F)(F)F)c2occc2)cn(c1)CC(C)C)C(=O)N1CCCCC1
• Canonical SMILES: CC(Cn1cc(C(=O)NC(C(F)(F)F)c2ccco2)c(=O)c(c1)C(=O)N1CCCCC1)C
• InChI: InChI=1S/C22H26F3N3O4/c1-14(2)11-27-12-15(18(29)16(13-27)21(31)28-8-4-3-5-9-28)20(30)26-19(22(23,24)25)17-7-6-10-32-17/h6-7,10,12-14,19H,3-5,8-9,11H2,1-2H3,(H,26,30)
• InChIKey: SYPLKAILVZODIX-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-(furan-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-(furan-2-yl)ethyl]pyridine-3-carboxamide
• 别名: 1-isobutyl-4-oxo-5-(1-piperidinylcarbonyl)-N-[2,2,2-trifluoro-1-(2-furyl)ethyl]-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.185072
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.782601
• LogD (pH = 7.4): 2.7764268
• Log P: 2.7826812
• 摩尔折射率: 111.4042 cm^3
• 极化性: 41.412792 Å^3
• 极化表面积: 82.86 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: 1.88
• LOG S: -5.84
• 极化表面积: 84.55 Å^2
• 可自由旋转的化学键: 5