2-{2-methylimidazo[1,2-a]pyridin-3-yl}-1-[4-(4-methylphenyl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 731714
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: c1(n2c(nc1C)cccc2)CC(=O)N1CCN(c2ccc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1)C(=O)Cc1c(C)nc2n1cccc2
• InChI: InChI=1S/C21H24N4O/c1-16-6-8-18(9-7-16)23-11-13-24(14-12-23)21(26)15-19-17(2)22-20-5-3-4-10-25(19)20/h3-10H,11-15H2,1-2H3
• InChIKey: IROUPIGKECDWGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-methylimidazo[1,2-a]pyridin-3-yl}-1-[4-(4-methylphenyl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-{2-methylimidazo[1,2-a]pyridin-3-yl}-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone
• 别名: 2-methyl-3-{2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl}imidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6105556
• LogD (pH = 7.4): 2.3148227
• Log P: 2.3407397
• 摩尔折射率: 104.9184 cm^3
• 极化性: 39.0779 Å^3
• 极化表面积: 40.85 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: 2
• 质子供体: 0
• Log P: 2.69
• LOG S: -4.04
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 3