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

• ChemBase编号: 469980
• 分子式: C22H30N2O
• 平均质量: 338.4864
• 单一同位素质量: 338.23581359
• SMILES: N1(C(CN(Cc2c(C)cccc2)CC1)CCO)Cc1ccc(cc1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)C)Cc1ccccc1C
• InChI: InChI=1S/C22H30N2O/c1-18-7-9-20(10-8-18)15-24-13-12-23(17-22(24)11-14-25)16-21-6-4-3-5-19(21)2/h3-10,22,25H,11-17H2,1-2H3
• InChIKey: IKPVCHAWBCVGGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2-methylphenyl)methyl]-1-[(4-methylphenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(2-methylphenyl)methyl]-1-[(4-methylphenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[4-(2-methylbenzyl)-1-(4-methylbenzyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Log P: 3.9427028
• 摩尔折射率: 106.1737 cm^3
• 极化性: 41.18422 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.921743
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9228668
• LogD (pH = 7.4): 2.63292

Provided by Chembridge

• Log P: 4.72
• LOG S: -2.41
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1