3-[1-(2,3,4-trifluorobenzoyl)piperidin-3-yl]benzoic acid

• ChemBase ID: 770018
• Molecular Formular: C19H16F3NO3
• Molecular Mass: 363.3304496
• Monoisotopic Mass: 363.10822804
• SMILES: c1(C(=O)N2CC(c3cc(C(=O)O)ccc3)CCC2)c(c(c(cc1)F)F)F
• Canonical SMILES: OC(=O)c1cccc(c1)C1CCCN(C1)C(=O)c1ccc(c(c1F)F)F
• InChI: InChI=1S/C19H16F3NO3/c20-15-7-6-14(16(21)17(15)22)18(24)23-8-2-5-13(10-23)11-3-1-4-12(9-11)19(25)26/h1,3-4,6-7,9,13H,2,5,8,10H2,(H,25,26)
• InChIKey: QTDQDORKQGXMMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(2,3,4-trifluorobenzoyl)piperidin-3-yl]benzoic acid
• IUPAC Traditional name: 3-[1-(2,3,4-trifluorobenzoyl)piperidin-3-yl]benzoic acid
• Synonyms: 3-[1-(2,3,4-trifluorobenzoyl)piperidin-3-yl]benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.040962
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2358725
• LogD (pH = 7.4): 0.57096374
• Log P: 3.70607
• Molar Refractivity: 89.5438 cm^3
• Polarizability: 32.755646 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.63
• LOG S: -4.09
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3