2-{4-[(3,5-difluorophenyl)methyl]-1-[(2-ethoxyphenyl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 826455
• 分子式: C22H28F2N2O2
• 平均质量: 390.4667264
• 单一同位素质量: 390.21188459
• SMILES: N1(Cc2c(OCC)cccc2)C(CN(Cc2cc(cc(c2)F)F)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1OCC)Cc1cc(F)cc(c1)F
• InChI: InChI=1S/C22H28F2N2O2/c1-2-28-22-6-4-3-5-18(22)15-26-9-8-25(16-21(26)7-10-27)14-17-11-19(23)13-20(24)12-17/h3-6,11-13,21,27H,2,7-10,14-16H2,1H3
• InChIKey: QSSVSNWQAPUNEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(3,5-difluorophenyl)methyl]-1-[(2-ethoxyphenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(3,5-difluorophenyl)methyl]-1-[(2-ethoxyphenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[4-(3,5-difluorobenzyl)-1-(2-ethoxybenzyl)-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): 1.3065445
• LogD (pH = 7.4): 2.983506
• Log P: 3.4004006
• 摩尔折射率: 107.7359 cm^3
• 极化性: 41.266563 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.51
• LOG S: -1.62
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6