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

• ChemBase编号: 402017
• 分子式: C21H26F2N2O
• 平均质量: 360.4407464
• 单一同位素质量: 360.2013199
• SMILES: N1(Cc2c(C)cccc2)C(CN(Cc2c(cc(cc2)F)F)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1C)Cc1ccc(cc1F)F
• InChI: InChI=1S/C21H26F2N2O/c1-16-4-2-3-5-17(16)14-25-10-9-24(15-20(25)8-11-26)13-18-6-7-19(22)12-21(18)23/h2-7,12,20,26H,8-11,13-15H2,1H3
• InChIKey: RTEITXKPCJLXHL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.94081956
• LogD (pH = 7.4): 2.7079616
• Log P: 3.7146854
• 摩尔折射率: 101.5653 cm^3
• 极化性: 38.661182 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.51
• LOG S: -2.26
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6