4-{3-fluoro-8-methylimidazo[1,2-a]pyridine-2-carbonyl}-1-(4-methylphenyl)piperazin-2-one

• ChemBase编号: 489186
• 分子式: C20H19FN4O2
• 平均质量: 366.3888632
• 单一同位素质量: 366.14920409
• SMILES: c1(c(n2c(n1)c(ccc2)C)F)C(=O)N1CC(=O)N(CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)c1nc2n(c1F)cccc2C
• InChI: InChI=1S/C20H19FN4O2/c1-13-5-7-15(8-6-13)24-11-10-23(12-16(24)26)20(27)17-18(21)25-9-3-4-14(2)19(25)22-17/h3-9H,10-12H2,1-2H3
• InChIKey: OJNXUQVLASILAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-fluoro-8-methylimidazo[1,2-a]pyridine-2-carbonyl}-1-(4-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-{3-fluoro-8-methylimidazo[1,2-a]pyridine-2-carbonyl}-1-(4-methylphenyl)piperazin-2-one
• 别名: 4-[(3-fluoro-8-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]-1-(4-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.293071
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1063952
• LogD (pH = 7.4): 2.1065257
• Log P: 2.1065273
• 摩尔折射率: 100.1983 cm^3
• 极化性: 36.786438 Å^3
• 极化表面积: 57.92 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.5
• LOG S: -3.15
• 极化表面积: 57.92 Å^2
• 可自由旋转的化学键: 2