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

• ChemBase编号: 822649
• 分子式: C22H28F2N2O2
• 平均质量: 390.4667264
• 单一同位素质量: 390.21188459
• SMILES: N1(C(CN(Cc2c(c(F)ccc2)F)CC1)CCO)Cc1ccc(cc1)OCC
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)OCC)Cc1cccc(c1F)F
• InChI: InChI=1S/C22H28F2N2O2/c1-2-28-20-8-6-17(7-9-20)14-26-12-11-25(16-19(26)10-13-27)15-18-4-3-5-21(23)22(18)24/h3-9,19,27H,2,10-16H2,1H3
• InChIKey: JIBZAFMICJAXAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2,3-difluorophenyl)methyl]-1-[(4-ethoxyphenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(2,3-difluorophenyl)methyl]-1-[(4-ethoxyphenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[4-(2,3-difluorobenzyl)-1-(4-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): 1.1928328
• LogD (pH = 7.4): 2.9057772
• Log P: 3.4004006
• 摩尔折射率: 107.7359 cm^3
• 极化性: 41.264046 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: -2.49
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6