2-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)propane-1,3-diol

• ChemBase编号: 342768
• 分子式: C17H24F3NO2
• 平均质量: 331.3731696
• 单一同位素质量: 331.17591367
• SMILES: C(c1c(CCC2CN(C(CO)CO)CCC2)cccc1)(F)(F)F
• Canonical SMILES: OCC(N1CCCC(C1)CCc1ccccc1C(F)(F)F)CO
• InChI: InChI=1S/C17H24F3NO2/c18-17(19,20)16-6-2-1-5-14(16)8-7-13-4-3-9-21(10-13)15(11-22)12-23/h1-2,5-6,13,15,22-23H,3-4,7-12H2
• InChIKey: XEESFPXKPMSJRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)propane-1,3-diol
• IUPAC传统名: 2-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)propane-1,3-diol
• 别名: 2-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}-1-piperidinyl)-1,3-propanediol

理论计算性质

JChem

• Acid pKa: 14.738176
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.3148727
• LogD (pH = 7.4): 1.1564093
• Log P: 2.9858613
• 摩尔折射率: 84.1272 cm^3
• 极化性: 31.742462 Å^3
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.27
• LOG S: -4.25
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 7