1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrrolidine-2-carboxylic acid dihydrochloride

• ChemBase编号: 241440
• 分子式: C12H21Cl2F3N2O2
• 平均质量: 353.2085496
• 单一同位素质量: 352.09321794
• SMILES: N1(C(C(=O)O)CCC1)C1CCN(CC(F)(F)F)CC1.Cl.Cl
• Canonical SMILES: OC(=O)C1CCCN1C1CCN(CC1)CC(F)(F)F.Cl.Cl
• InChI: InChI=1S/C12H19F3N2O2.2ClH/c13-12(14,15)8-16-6-3-9(4-7-16)17-5-1-2-10(17)11(18)19;;/h9-10H,1-8H2,(H,18,19);2*1H
• InChIKey: NWGUIXLPNARPSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrrolidine-2-carboxylic acid dihydrochloride
• IUPAC传统名: 1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrrolidine-2-carboxylic acid dihydrochloride
• 别名: 1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrrolidine-2-carboxylic acid dihydrochloride

登记号

• MDL号: MFCD22421880
• PubChem SID: 164297350
• PubChem CID: 71756786

理论计算性质

• Acid pKa: 1.8542645
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4630847
• LogD (pH = 7.4): -1.4630929
• Log P: -1.4630282
• 摩尔折射率: 64.2602 cm^3
• 极化性: 24.349178 Å^3
• 极化表面积: 43.78 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

• 疏水性(logP): -0.946

产品相关信息

• 纯度: 95%