3-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)propanoic acid

• ChemBase编号: 651413
• 分子式: C17H22F3NO2
• 平均质量: 329.3572896
• 单一同位素质量: 329.16026361
• SMILES: C(c1c(CCC2CN(CCC(=O)O)CCC2)cccc1)(F)(F)F
• Canonical SMILES: OC(=O)CCN1CCCC(C1)CCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C17H22F3NO2/c18-17(19,20)15-6-2-1-5-14(15)8-7-13-4-3-10-21(12-13)11-9-16(22)23/h1-2,5-6,13H,3-4,7-12H2,(H,22,23)
• InChIKey: NKDZCSDOLVTWQY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6699314
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2855823
• LogD (pH = 7.4): 1.2899066
• Log P: 1.2903517
• 摩尔折射率: 82.6564 cm^3
• 极化性: 31.037321 Å^3
• 极化表面积: 40.54 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: 1
• Log P: 4.17
• LOG S: -7.23
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 7