2,2,2-trifluoro-1-(piperidin-3-yl)ethan-1-ol; oxalic acid

• ChemBase编号: 97883
• 分子式: C9H14F3NO5
• 平均质量: 273.2063696
• 单一同位素质量: 273.08240721
• SMILES: N1CCCC(C1)C(C(F)(F)F)O.OC(=O)C(=O)O
• Canonical SMILES: OC(C(F)(F)F)C1CCCNC1.OC(=O)C(=O)O
• InChI: InChI=1S/C7H12F3NO.C2H2O4/c8-7(9,10)6(12)5-2-1-3-11-4-5;3-1(4)2(5)6/h5-6,11-12H,1-4H2;(H,3,4)(H,5,6)
• InChIKey: HFOXSBGABFJAJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2,2-trifluoro-1-(piperidin-3-yl)ethan-1-ol; oxalic acid
• IUPAC传统名: 2,2,2-trifluoro-1-(piperidin-3-yl)ethanol; oxalic acid
• 别名: 1-(Piperidin-3-yl)-2,2,2-trifluoroethan-1-ol ethane-1,2-dioate; 1-(Piperidin-3-yl)-2,2,2-trifluoroethan-1-ol oxalate; 3-(1-Hydroxy-2,2,2-trifluoroethyl)piperidine oxalate

登记号

• PubChem SID: 162105090
• PubChem CID: 71300102

理论计算性质

• 质子供体: 2
• LogD (pH = 5.5): -2.5743856
• LogD (pH = 7.4): -1.8381281
• Log P: 0.3961811
• 摩尔折射率: 38.2572 cm^3
• 极化性: 14.512119 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 11.256216
• 质子受体: 2

分子性质

安全信息

• 保存注意事项: Harmful/Irritant