2-{4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl}ethan-1-ol

• ChemBase编号: 22082
• 分子式: C12H16F3N3O
• 平均质量: 275.2701496
• 单一同位素质量: 275.12454681
• SMILES: c1(cnc(cc1)N1CCN(CC1)CCO)C(F)(F)F
• Canonical SMILES: OCCN1CCN(CC1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C12H16F3N3O/c13-12(14,15)10-1-2-11(16-9-10)18-5-3-17(4-6-18)7-8-19/h1-2,9,19H,3-8H2
• InChIKey: AWMALSJZVLRFNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl}ethanol
• 别名: 2-[4-[5-(Trifluoromethyl)pyridin-2-yl]piperazin-1-yl]ethanol; 1-(2-Hydroxyethyl)-4-[5-(trifluoromethyl)pyridin-2-yl]piperazine; 2-[4-[5-(Trifluoromethyl)pyridin-2-yl]piperazin-1-yl]ethanol

登记号

• MDL号: MFCD00203918
• PubChem SID: 160985389
• PubChem CID: 18526445

理论计算性质

• Acid pKa: 15.593097
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.31735212
• LogD (pH = 7.4): 1.2389197
• Log P: 1.4929408
• 摩尔折射率: 66.9593 cm^3
• 极化性: 24.203522 Å^3
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 71-73°C

安全信息

• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false