2-methyl-4-(4-{[4-(pyrazin-2-yl)piperazin-1-yl]methyl}phenyl)butan-2-ol

• ChemBase编号: 355437
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: N1(c2nccnc2)CCN(Cc2ccc(CCC(O)(C)C)cc2)CC1
• Canonical SMILES: CC(CCc1ccc(cc1)CN1CCN(CC1)c1nccnc1)(O)C
• InChI: InChI=1S/C20H28N4O/c1-20(2,25)8-7-17-3-5-18(6-4-17)16-23-11-13-24(14-12-23)19-15-21-9-10-22-19/h3-6,9-10,15,25H,7-8,11-14,16H2,1-2H3
• InChIKey: HGWXGUGIYLVRTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(4-{[4-(pyrazin-2-yl)piperazin-1-yl]methyl}phenyl)butan-2-ol
• IUPAC传统名: 2-methyl-4-(4-{[4-(pyrazin-2-yl)piperazin-1-yl]methyl}phenyl)butan-2-ol
• 别名: 2-methyl-4-(4-{[4-(2-pyrazinyl)-1-piperazinyl]methyl}phenyl)-2-butanol

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.44559827
• LogD (pH = 7.4): 2.0984294
• Log P: 2.4750268
• 摩尔折射率: 102.3779 cm^3
• 极化性: 39.02665 Å^3
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.17
• LOG S: -2.53
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 6