2-{1-[(3,4-difluorophenyl)methyl]-4-[(2-methoxyphenyl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 747642
• 分子式: C21H26F2N2O2
• 平均质量: 376.4401464
• 单一同位素质量: 376.19623452
• SMILES: N1(C(CN(Cc2c(OC)cccc2)CC1)CCO)Cc1cc(c(cc1)F)F
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)F)F)Cc1ccccc1OC
• InChI: InChI=1S/C21H26F2N2O2/c1-27-21-5-3-2-4-17(21)14-24-9-10-25(18(15-24)8-11-26)13-16-6-7-19(22)20(23)12-16/h2-7,12,18,26H,8-11,13-15H2,1H3
• InChIKey: ANMWJDRICZSEOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3,4-difluorophenyl)methyl]-4-[(2-methoxyphenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(3,4-difluorophenyl)methyl]-4-[(2-methoxyphenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[1-(3,4-difluorobenzyl)-4-(2-methoxybenzyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.90236545
• LogD (pH = 7.4): 2.595336
• Log P: 3.0435927
• 摩尔折射率: 102.9873 cm^3
• 极化性: 39.42779 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.91
• LOG S: -2.13
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6