4-[1-(4,4,4-trifluorobutanoyl)piperidin-3-yl]benzoic acid

• ChemBase编号: 782377
• 分子式: C16H18F3NO3
• 平均质量: 329.3142296
• 单一同位素质量: 329.1238781
• SMILES: N1(C(=O)CCC(F)(F)F)CC(c2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1ccc(cc1)C(=O)O)CCC(F)(F)F
• InChI: InChI=1S/C16H18F3NO3/c17-16(18,19)8-7-14(21)20-9-1-2-13(10-20)11-3-5-12(6-4-11)15(22)23/h3-6,13H,1-2,7-10H2,(H,22,23)
• InChIKey: SQZDROYWJJPBIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(4,4,4-trifluorobutanoyl)piperidin-3-yl]benzoic acid
• IUPAC传统名: 4-[1-(4,4,4-trifluorobutanoyl)piperidin-3-yl]benzoic acid
• 别名: 4-[1-(4,4,4-trifluorobutanoyl)piperidin-3-yl]benzoic acid

理论计算性质

JChem

• Acid pKa: 4.067261
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3140303
• LogD (pH = 7.4): -0.3601759
• Log P: 2.7590556
• 摩尔折射率: 78.2353 cm^3
• 极化性: 29.081476 Å^3
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.15
• LOG S: -4.29
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 5