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

• ChemBase编号: 504307
• 分子式: C20H19FN4O3
• 平均质量: 382.3882632
• 单一同位素质量: 382.14411871
• SMILES: c1(c(n2c(n1)c(ccc2)C)F)C(=O)N1CC(=O)N(CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1=O)C(=O)c1nc2n(c1F)cccc2C
• InChI: InChI=1S/C20H19FN4O3/c1-13-4-3-9-25-18(21)17(22-19(13)25)20(27)23-10-11-24(16(26)12-23)14-5-7-15(28-2)8-6-14/h3-9H,10-12H2,1-2H3
• InChIKey: LTZGATMZATYZPE-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-methoxyphenyl)piperazin-2-one
• IUPAC传统名: 4-{3-fluoro-8-methylimidazo[1,2-a]pyridine-2-carbonyl}-1-(4-methoxyphenyl)piperazin-2-one
• 别名: 4-[(3-fluoro-8-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]-1-(4-methoxyphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.29554
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4353026
• LogD (pH = 7.4): 1.435433
• Log P: 1.4354347
• 摩尔折射率: 101.6203 cm^3
• 极化性: 37.57395 Å^3
• 极化表面积: 67.15 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: 4
• 质子供体: 0
• Log P: 0.86
• LOG S: -2.72
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3