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

• ChemBase编号: 839050
• 分子式: C21H25F3N2O
• 平均质量: 378.4312096
• 单一同位素质量: 378.19189809
• SMILES: c1(c(c(ccc1F)F)F)CN1CC(N(CCc2ccccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1CCc1ccccc1)Cc1c(F)ccc(c1F)F
• InChI: InChI=1S/C21H25F3N2O/c22-19-6-7-20(23)21(24)18(19)15-25-11-12-26(17(14-25)9-13-27)10-8-16-4-2-1-3-5-16/h1-7,17,27H,8-15H2
• InChIKey: IMDNMZHUUQBJGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2-phenylethyl)-4-[(2,3,6-trifluorophenyl)methyl]piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(2-phenylethyl)-4-[(2,3,6-trifluorophenyl)methyl]piperazin-2-yl]ethanol
• 别名: 2-[1-(2-phenylethyl)-4-(2,3,6-trifluorobenzyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921761
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0022147
• LogD (pH = 7.4): 2.7763445
• Log P: 3.632627
• 摩尔折射率: 101.4955 cm^3
• 极化性: 38.35935 Å^3
• 极化表面积: 26.71 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: 3
• 质子供体: 1
• Log P: 4.45
• LOG S: -2.83
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 7