4-{2,7-dimethylimidazo[1,2-a]pyridine-3-carbonyl}-1-(2-methoxyphenyl)piperazin-2-one

• ChemBase编号: 744044
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: c1(n2c(nc1C)cc(cc2)C)C(=O)N1CC(=O)N(c2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1=O)C(=O)c1c(C)nc2n1ccc(c2)C
• InChI: InChI=1S/C21H22N4O3/c1-14-8-9-25-18(12-14)22-15(2)20(25)21(27)23-10-11-24(19(26)13-23)16-6-4-5-7-17(16)28-3/h4-9,12H,10-11,13H2,1-3H3
• InChIKey: PYZLLUTVWYYISX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2,7-dimethylimidazo[1,2-a]pyridine-3-carbonyl}-1-(2-methoxyphenyl)piperazin-2-one
• IUPAC传统名: 4-{2,7-dimethylimidazo[1,2-a]pyridine-3-carbonyl}-1-(2-methoxyphenyl)piperazin-2-one
• 别名: 4-[(2,7-dimethylimidazo[1,2-a]pyridin-3-yl)carbonyl]-1-(2-methoxyphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.243853
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9995974
• LogD (pH = 7.4): 1.068531
• Log P: 1.0694896
• 摩尔折射率: 106.2904 cm^3
• 极化性: 39.61948 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: 2.14
• LOG S: -3.79
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3