4-(2-methoxyphenyl)-2-methyl-1-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)piperazine

• ChemBase编号: 395372
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: c1(nc(n2c1cccc2)C)CN1C(CN(c2c(OC)cccc2)CC1)C
• Canonical SMILES: COc1ccccc1N1CCN(C(C1)C)Cc1nc(n2c1cccc2)C
• InChI: InChI=1S/C21H26N4O/c1-16-14-24(20-9-4-5-10-21(20)26-3)13-12-23(16)15-18-19-8-6-7-11-25(19)17(2)22-18/h4-11,16H,12-15H2,1-3H3
• InChIKey: VIAKWBCEKMRTSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methoxyphenyl)-2-methyl-1-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)piperazine
• IUPAC传统名: 4-(2-methoxyphenyl)-2-methyl-1-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)piperazine
• 别名: 1-{[4-(2-methoxyphenyl)-2-methyl-1-piperazinyl]methyl}-3-methylimidazo[1,5-a]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9215102
• LogD (pH = 7.4): 2.052973
• Log P: 2.5544827
• 摩尔折射率: 106.2285 cm^3
• 极化性: 40.841328 Å^3
• 极化表面积: 33.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.94
• LOG S: -3.26
• 极化表面积: 33.01 Å^2
• 可自由旋转的化学键: 4