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

• ChemBase编号: 394099
• 分子式: C24H28N4O
• 平均质量: 388.50532
• 单一同位素质量: 388.22631154
• SMILES: c1(nc(cnc1C)C)c1cc(CN2CCN(c3c(C)cccc3)CC2)c(cc1)O
• Canonical SMILES: Cc1cnc(c(n1)c1ccc(c(c1)CN1CCN(CC1)c1ccccc1C)O)C
• InChI: InChI=1S/C24H28N4O/c1-17-6-4-5-7-22(17)28-12-10-27(11-13-28)16-21-14-20(8-9-23(21)29)24-19(3)25-15-18(2)26-24/h4-9,14-15,29H,10-13,16H2,1-3H3
• InChIKey: SEMUHJFKDRCCMW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.720455
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9302358
• LogD (pH = 7.4): 2.566828
• Log P: 2.845986
• 摩尔折射率: 117.8048 cm^3
• 极化性: 46.17344 Å^3
• 极化表面积: 52.49 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: 4
• 质子供体: 1
• Log P: 3.73
• LOG S: -5.39
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 4