2-{1-[(2-fluorophenyl)methyl]-4-[(2,3,6-trifluorophenyl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 599718
• 分子式: C20H22F4N2O
• 平均质量: 382.3950928
• 单一同位素质量: 382.16682621
• SMILES: c1(c(c(ccc1F)F)F)CN1CC(N(Cc2c(F)cccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1F)Cc1c(F)ccc(c1F)F
• InChI: InChI=1S/C20H22F4N2O/c21-17-4-2-1-3-14(17)11-26-9-8-25(12-15(26)7-10-27)13-16-18(22)5-6-19(23)20(16)24/h1-6,15,27H,7-13H2
• InChIKey: DGHGFJXNXUMDRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-fluorophenyl)methyl]-4-[(2,3,6-trifluorophenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(2-fluorophenyl)methyl]-4-[(2,3,6-trifluorophenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[1-(2-fluorobenzyl)-4-(2,3,6-trifluorobenzyl)-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): 1.936019
• LogD (pH = 7.4): 3.328463
• Log P: 3.4866679
• 摩尔折射率: 96.9569 cm^3
• 极化性: 36.34565 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: -2.2
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6