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

• ChemBase编号: 436830
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: N1(c2c(cc(cc2)C)C)CCN(Cc2cc(c3nccnc3)ccc2O)CC1
• Canonical SMILES: Cc1ccc(c(c1)C)N1CCN(CC1)Cc1cc(ccc1O)c1cnccn1
• InChI: InChI=1S/C23H26N4O/c1-17-3-5-22(18(2)13-17)27-11-9-26(10-12-27)16-20-14-19(4-6-23(20)28)21-15-24-7-8-25-21/h3-8,13-15,28H,9-12,16H2,1-2H3
• InChIKey: IXMRAIWPYVMMFV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.933165
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1818318
• LogD (pH = 7.4): 2.8093953
• Log P: 3.078726
• 摩尔折射率: 113.663 cm^3
• 极化性: 44.4062 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: 3.53
• LOG S: -4.36
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 4