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

• ChemBase编号: 831264
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: c1(n2c(nc1C)cccc2)CN1CC(=O)N(CC1C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CC(C)N(CC1=O)Cc1c(C)nc2n1cccc2
• InChI: InChI=1S/C21H24N4O/c1-15-7-9-18(10-8-15)25-12-16(2)23(14-21(25)26)13-19-17(3)22-20-6-4-5-11-24(19)20/h4-11,16H,12-14H2,1-3H3
• InChIKey: XHQPIXSNRZFQQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)-1-(4-methylphenyl)piperazin-2-one
• IUPAC传统名: 5-methyl-4-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)-1-(4-methylphenyl)piperazin-2-one
• 别名: 5-methyl-4-[(2-methylimidazo[1,2-a]pyridin-3-yl)methyl]-1-(4-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 17.52509
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.319275
• LogD (pH = 7.4): 2.2485585
• Log P: 2.2871401
• 摩尔折射率: 103.9169 cm^3
• 极化性: 39.45534 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: 3
• 质子供体: 0
• Log P: 3.17
• LOG S: -4.45
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 3