2-{[4-(2-methylphenyl)piperazin-1-yl]methyl}-4-(pyrimidin-2-yl)phenol

• ChemBase编号: 399717
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: N1(c2c(C)cccc2)CCN(Cc2cc(c3ncccn3)ccc2O)CC1
• Canonical SMILES: Oc1ccc(cc1CN1CCN(CC1)c1ccccc1C)c1ncccn1
• InChI: InChI=1S/C22H24N4O/c1-17-5-2-3-6-20(17)26-13-11-25(12-14-26)16-19-15-18(7-8-21(19)27)22-23-9-4-10-24-22/h2-10,15,27H,11-14,16H2,1H3
• InChIKey: OYJKUKZCMJYYCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(2-methylphenyl)piperazin-1-yl]methyl}-4-(pyrimidin-2-yl)phenol
• IUPAC传统名: 2-{[4-(2-methylphenyl)piperazin-1-yl]methyl}-4-(pyrimidin-2-yl)phenol
• 别名: 2-{[4-(2-methylphenyl)-1-piperazinyl]methyl}-4-(2-pyrimidinyl)phenol

理论计算性质

JChem

• Acid pKa: 7.517121
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5978732
• LogD (pH = 7.4): 3.1871824
• Log P: 3.3896117
• 摩尔折射率: 120.2468 cm^3
• 极化性: 41.946957 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: 3.03
• LOG S: -4.14
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 4