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

• ChemBase编号: 356111
• 分子式: C21H26F2N2O2
• 平均质量: 376.4401464
• 单一同位素质量: 376.19623452
• SMILES: N1(C(CN(Cc2c(c(F)ccc2)F)CC1)CCO)Cc1cc(OC)ccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(c1)OC)Cc1cccc(c1F)F
• InChI: InChI=1S/C21H26F2N2O2/c1-27-19-6-2-4-16(12-19)13-25-10-9-24(15-18(25)8-11-26)14-17-5-3-7-20(22)21(17)23/h2-7,12,18,26H,8-11,13-15H2,1H3
• InChIKey: LKDLUQITEDWCMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2,3-difluorophenyl)methyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(2,3-difluorophenyl)methyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[4-(2,3-difluorobenzyl)-1-(3-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): 0.85895777
• LogD (pH = 7.4): 2.5653114
• Log P: 3.0435927
• 摩尔折射率: 102.9873 cm^3
• 极化性: 39.42744 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: -1.88
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6