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

• ChemBase编号: 864297
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: c1(n2c(nc1C)cc(cc2)C)C(=O)N1CC(=O)N(CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)c1c(C)nc2n1ccc(c2)C
• InChI: InChI=1S/C21H22N4O2/c1-14-4-6-17(7-5-14)24-11-10-23(13-19(24)26)21(27)20-16(3)22-18-12-15(2)8-9-25(18)20/h4-9,12H,10-11,13H2,1-3H3
• InChIKey: RPNISLZNRMIZOX-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-(4-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-{2,7-dimethylimidazo[1,2-a]pyridine-3-carbonyl}-1-(4-methylphenyl)piperazin-2-one
• 别名: 4-[(2,7-dimethylimidazo[1,2-a]pyridin-3-yl)carbonyl]-1-(4-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.293391
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6706901
• LogD (pH = 7.4): 1.7396237
• Log P: 1.7405822
• 摩尔折射率: 104.8684 cm^3
• 极化性: 38.850834 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: 2.36
• LOG S: -3.86
• 极化表面积: 57.92 Å^2
• 可自由旋转的化学键: 2