2-{[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl}-4-(pyrimidin-2-yl)phenol

• ChemBase编号: 350901
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: N1(c2c(c(ccc2)C)C)CCN(Cc2cc(c3ncccn3)ccc2O)CC1
• Canonical SMILES: Oc1ccc(cc1CN1CCN(CC1)c1cccc(c1C)C)c1ncccn1
• InChI: InChI=1S/C23H26N4O/c1-17-5-3-6-21(18(17)2)27-13-11-26(12-14-27)16-20-15-19(7-8-22(20)28)23-24-9-4-10-25-23/h3-10,15,28H,11-14,16H2,1-2H3
• InChIKey: YSCZRXKIGAMXFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl}-4-(pyrimidin-2-yl)phenol
• IUPAC传统名: 2-{[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl}-4-(pyrimidin-2-yl)phenol
• 别名: 2-{[4-(2,3-dimethylphenyl)-1-piperazinyl]methyl}-4-(2-pyrimidinyl)phenol

理论计算性质

JChem

• Acid pKa: 7.519559
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.083664
• LogD (pH = 7.4): 3.672066
• Log P: 3.8765855
• 摩尔折射率: 125.288 cm^3
• 极化性: 43.71298 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: 3.48
• LOG S: -4.55
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 4