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

• ChemBase编号: 502113
• 分子式: C24H26N2O
• 平均质量: 358.47604
• 单一同位素质量: 358.20451346
• SMILES: N1(c2c(C)cccc2)CCN(Cc2cc(ccc2O)c2ccccc2)CC1
• Canonical SMILES: Oc1ccc(cc1CN1CCN(CC1)c1ccccc1C)c1ccccc1
• InChI: InChI=1S/C24H26N2O/c1-19-7-5-6-10-23(19)26-15-13-25(14-16-26)18-22-17-21(11-12-24(22)27)20-8-3-2-4-9-20/h2-12,17,27H,13-16,18H2,1H3
• InChIKey: RTSIMSRZSHQSAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(2-methylphenyl)piperazin-1-yl]methyl}-4-phenylphenol
• IUPAC传统名: 2-{[4-(2-methylphenyl)piperazin-1-yl]methyl}-4-phenylphenol
• 别名: 3-{[4-(2-methylphenyl)-1-piperazinyl]methyl}-4-biphenylol

理论计算性质

JChem

• Acid pKa: 8.095365
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5216637
• LogD (pH = 7.4): 4.1857276
• Log P: 4.7251854
• 摩尔折射率: 113.3076 cm^3
• 极化性: 44.510006 Å^3
• 极化表面积: 26.71 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: 2
• 质子供体: 1
• Log P: 5.03
• LOG S: -4.97
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 4