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

• ChemBase编号: 548395
• 分子式: C20H22F4N2O
• 平均质量: 382.3950928
• 单一同位素质量: 382.16682621
• SMILES: N1(C(CN(Cc2c(cc(cc2)F)F)CC1)CCO)Cc1cc(c(cc1)F)F
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)F)F)Cc1ccc(cc1F)F
• InChI: InChI=1S/C20H22F4N2O/c21-16-3-2-15(19(23)10-16)12-25-6-7-26(17(13-25)5-8-27)11-14-1-4-18(22)20(24)9-14/h1-4,9-10,17,27H,5-8,11-13H2
• InChIKey: FLENFTYGNOQAIL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.000086
• LogD (pH = 7.4): 3.347781
• Log P: 3.4866679
• 摩尔折射率: 96.9569 cm^3
• 极化性: 36.345818 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.28
• LOG S: -2.75
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6