4-{3-fluoro-5-methylimidazo[1,2-a]pyridine-2-carbonyl}-1-(2-methylphenyl)piperazin-2-one

• ChemBase编号: 533040
• 分子式: C20H19FN4O2
• 平均质量: 366.3888632
• 单一同位素质量: 366.14920409
• SMILES: c1(c(n2c(n1)cccc2C)F)C(=O)N1CC(=O)N(c2c(C)cccc2)CC1
• Canonical SMILES: O=C1CN(CCN1c1ccccc1C)C(=O)c1nc2n(c1F)c(C)ccc2
• InChI: InChI=1S/C20H19FN4O2/c1-13-6-3-4-8-15(13)24-11-10-23(12-17(24)26)20(27)18-19(21)25-14(2)7-5-9-16(25)22-18/h3-9H,10-12H2,1-2H3
• InChIKey: KQWGAIBZOJSVGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-fluoro-5-methylimidazo[1,2-a]pyridine-2-carbonyl}-1-(2-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-{3-fluoro-5-methylimidazo[1,2-a]pyridine-2-carbonyl}-1-(2-methylphenyl)piperazin-2-one
• 别名: 4-[(3-fluoro-5-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]-1-(2-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.288337
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.792587
• LogD (pH = 7.4): 1.7926662
• Log P: 1.7926673
• 摩尔折射率: 100.3068 cm^3
• 极化性: 36.78788 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