3-{3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}propanoic acid

• ChemBase编号: 424125
• 分子式: C16H18F3NO3
• 平均质量: 329.3142296
• 单一同位素质量: 329.1238781
• SMILES: C(c1cc(C(=O)C2CN(CCC(=O)O)CCC2)ccc1)(F)(F)F
• Canonical SMILES: OC(=O)CCN1CCCC(C1)C(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H18F3NO3/c17-16(18,19)13-5-1-3-11(9-13)15(23)12-4-2-7-20(10-12)8-6-14(21)22/h1,3,5,9,12H,2,4,6-8,10H2,(H,21,22)
• InChIKey: LWCJNUTXYAFQGB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1971173
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.037470173
• LogD (pH = 7.4): 0.014321007
• Log P: 0.037981387
• 摩尔折射率: 78.7908 cm^3
• 极化性: 29.430578 Å^3
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.11
• LOG S: -6.33
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 5