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

• ChemBase编号: 534071
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: c1(nc2n(c1)c(ccc2)C)C(=O)N1CC(=O)N(CC1C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CC(C)N(CC1=O)C(=O)c1nc2n(c1)c(C)ccc2
• InChI: InChI=1S/C21H22N4O2/c1-14-7-9-17(10-8-14)25-11-16(3)24(13-20(25)26)21(27)18-12-23-15(2)5-4-6-19(23)22-18/h4-10,12,16H,11,13H2,1-3H3
• InChIKey: ZBXZIVXLIJZEMH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.281506
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1728084
• LogD (pH = 7.4): 2.1777132
• Log P: 2.1777763
• 摩尔折射率: 104.5547 cm^3
• 极化性: 38.927067 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: 2.12
• LOG S: -3.65
• 极化表面积: 57.92 Å^2
• 可自由旋转的化学键: 2