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

• ChemBase编号: 817063
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: c1(nc(n2c1cccc2)C)CN1CC(N(CC1)c1ccc(cc1)OC)(C)C
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1(C)C)Cc1nc(n2c1cccc2)C
• InChI: InChI=1S/C22H28N4O/c1-17-23-20(21-7-5-6-12-25(17)21)15-24-13-14-26(22(2,3)16-24)18-8-10-19(27-4)11-9-18/h5-12H,13-16H2,1-4H3
• InChIKey: XXDVXGVANARMTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-2,2-dimethyl-4-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)piperazine
• IUPAC传统名: 1-(4-methoxyphenyl)-2,2-dimethyl-4-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)piperazine
• 别名: 1-{[4-(4-methoxyphenyl)-3,3-dimethyl-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): 0.89224726
• LogD (pH = 7.4): 2.1890013
• Log P: 2.8350592
• 摩尔折射率: 110.8667 cm^3
• 极化性: 42.684284 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: 3.27
• LOG S: -3.64
• 极化表面积: 33.01 Å^2
• 可自由旋转的化学键: 4