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

• ChemBase编号: 406120
• 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(c(cc2)F)F)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1OCC)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C22H28F2N2O2/c1-2-28-22-6-4-3-5-18(22)15-26-11-10-25(16-19(26)9-12-27)14-17-7-8-20(23)21(24)13-17/h3-8,13,19,27H,2,9-12,14-16H2,1H3
• InChIKey: CSTREGSSPSCHDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(3,4-difluorophenyl)methyl]-1-[(2-ethoxyphenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(3,4-difluorophenyl)methyl]-1-[(2-ethoxyphenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[4-(3,4-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): 1.2662277
• LogD (pH = 7.4): 2.956905
• Log P: 3.4004006
• 摩尔折射率: 107.7359 cm^3
• 极化性: 41.264427 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: 4.44
• LOG S: -1.59
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6