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

• ChemBase编号: 383744
• 分子式: C17H25F3N2O
• 平均质量: 330.3884096
• 单一同位素质量: 330.19189809
• SMILES: c1(c(c(ccc1F)F)F)CN1CC(N(CC(C)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1CC(C)C)Cc1c(F)ccc(c1F)F
• InChI: InChI=1S/C17H25F3N2O/c1-12(2)9-22-7-6-21(10-13(22)5-8-23)11-14-15(18)3-4-16(19)17(14)20/h3-4,12-13,23H,5-11H2,1-2H3
• InChIKey: IGZZJLHJEGNRRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2-methylpropyl)-4-[(2,3,6-trifluorophenyl)methyl]piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(2-methylpropyl)-4-[(2,3,6-trifluorophenyl)methyl]piperazin-2-yl]ethanol
• 别名: 2-[1-isobutyl-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): -0.16842198
• LogD (pH = 7.4): 1.5340009
• Log P: 2.863796
• 摩尔折射率: 85.8721 cm^3
• 极化性: 32.573723 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: 3.9
• LOG S: -1.67
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5