2-(4-fluorophenyl)-N-(2-oxopiperidin-3-yl)imidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 433386
• 分子式: C19H17FN4O2
• 平均质量: 352.3622832
• 单一同位素质量: 352.13355402
• SMILES: n12c(nc(c2)c2ccc(cc2)F)ccc(c1)C(=O)NC1C(=O)NCCC1
• Canonical SMILES: O=C1NCCCC1NC(=O)c1ccc2n(c1)cc(n2)c1ccc(cc1)F
• InChI: InChI=1S/C19H17FN4O2/c20-14-6-3-12(4-7-14)16-11-24-10-13(5-8-17(24)22-16)18(25)23-15-2-1-9-21-19(15)26/h3-8,10-11,15H,1-2,9H2,(H,21,26)(H,23,25)
• InChIKey: NYQWPKOHBAVKCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-N-(2-oxopiperidin-3-yl)imidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: 2-(4-fluorophenyl)-N-(2-oxopiperidin-3-yl)imidazo[1,2-a]pyridine-6-carboxamide
• 别名: 2-(4-fluorophenyl)-N-(2-oxopiperidin-3-yl)imidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.807432
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3316561
• LogD (pH = 7.4): 1.5190656
• Log P: 1.5221139
• 摩尔折射率: 94.9819 cm^3
• 极化性: 36.41987 Å^3
• 极化表面积: 75.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.25
• LOG S: -3.29
• 极化表面积: 75.5 Å^2
• 可自由旋转的化学键: 3