2-{[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methyl}-6-methoxyphenol

• ChemBase编号: 735449
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(N2CCN(Cc3c(c(OC)ccc3)O)CC2)nc(cnc1C)C
• Canonical SMILES: COc1cccc(c1O)CN1CCN(CC1)c1nc(C)cnc1C
• InChI: InChI=1S/C18H24N4O2/c1-13-11-19-14(2)18(20-13)22-9-7-21(8-10-22)12-15-5-4-6-16(24-3)17(15)23/h4-6,11,23H,7-10,12H2,1-3H3
• InChIKey: CDTAACFFIXXEBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methyl}-6-methoxyphenol
• IUPAC传统名: 2-{[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methyl}-6-methoxyphenol
• 别名: 2-{[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methyl}-6-methoxyphenol

理论计算性质

JChem

• Acid pKa: 9.224189
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.571795
• LogD (pH = 7.4): 1.1221153
• Log P: 1.3979176
• 摩尔折射率: 94.7761 cm^3
• 极化性: 35.925373 Å^3
• 极化表面积: 61.72 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: 5
• 质子供体: 1
• Log P: 1.73
• LOG S: -2.07
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 4