2-[1-(2-methylpropyl)-4-{[4-(trifluoromethoxy)phenyl]methyl}piperazin-2-yl]ethan-1-ol

• ChemBase编号: 817862
• 分子式: C18H27F3N2O2
• 平均质量: 360.4143896
• 单一同位素质量: 360.20246277
• SMILES: N1(C(CN(Cc2ccc(OC(F)(F)F)cc2)CC1)CCO)CC(C)C
• Canonical SMILES: OCCC1CN(CCN1CC(C)C)Cc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C18H27F3N2O2/c1-14(2)11-23-9-8-22(13-16(23)7-10-24)12-15-3-5-17(6-4-15)25-18(19,20)21/h3-6,14,16,24H,7-13H2,1-2H3
• InChIKey: ZELVXCFXIVDODD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2-methylpropyl)-4-{[4-(trifluoromethoxy)phenyl]methyl}piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(2-methylpropyl)-4-{[4-(trifluoromethoxy)phenyl]methyl}piperazin-2-yl]ethanol
• 别名: 2-{1-isobutyl-4-[4-(trifluoromethoxy)benzyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921761
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.60716015
• LogD (pH = 7.4): 2.13838
• Log P: 3.8668017
• 摩尔折射率: 88.2932 cm^3
• 极化性: 35.233845 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: 4.57
• LOG S: -1.59
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6