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

• ChemBase ID: 485513
• Molecular Formular: C20H19F2NO3
• Molecular Mass: 359.3665664
• Monoisotopic Mass: 359.13329991
• SMILES: c1(C(=O)N2CC(c3cc(C(=O)O)ccc3)CCC2)c(c(c(cc1)C)F)F
• Canonical SMILES: OC(=O)c1cccc(c1)C1CCCN(C1)C(=O)c1ccc(c(c1F)F)C
• InChI: InChI=1S/C20H19F2NO3/c1-12-7-8-16(18(22)17(12)21)19(24)23-9-3-6-15(11-23)13-4-2-5-14(10-13)20(25)26/h2,4-5,7-8,10,15H,3,6,9,11H2,1H3,(H,25,26)
• InChIKey: XREQPBFANZJKQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.040962
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.606592
• LogD (pH = 7.4): 0.9416832
• Log P: 4.0767894
• Molar Refractivity: 94.3686 cm^3
• Polarizability: 34.73155 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: 2.92
• LOG S: -4.31
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3