{4-[(2,2,2-trifluoroethyl)amino]piperidin-4-yl}methanol dihydrochloride

• ChemBase编号: 245846
• 分子式: C8H17Cl2F3N2O
• 平均质量: 285.1345896
• 单一同位素质量: 284.06700319
• SMILES: C(CNC1(CCNCC1)CO)(F)(F)F.Cl.Cl
• Canonical SMILES: OCC1(CCNCC1)NCC(F)(F)F.Cl.Cl
• InChI: InChI=1S/C8H15F3N2O.2ClH/c9-8(10,11)5-13-7(6-14)1-3-12-4-2-7;;/h12-14H,1-6H2;2*1H
• InChIKey: ZOHUNVSFRRQAOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(2,2,2-trifluoroethyl)amino]piperidin-4-yl}methanol dihydrochloride
• IUPAC传统名: {4-[(2,2,2-trifluoroethyl)amino]piperidin-4-yl}methanol dihydrochloride
• 别名: {4-[(2,2,2-trifluoroethyl)amino]piperidin-4-yl}methanol dihydrochloride

登记号

• PubChem SID: 164301756
• PubChem CID: 71757812

理论计算性质

• Acid pKa: 14.772934
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -3.5766335
• LogD (pH = 7.4): -2.790624
• Log P: -0.36035734
• 摩尔折射率: 46.4818 cm^3
• 极化性: 17.813473 Å^3
• 极化表面积: 44.29 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: 149 - 151°C
• 疏水性(logP): -0.596

产品相关信息

• 纯度: 95%