2-{[3-(2,5-difluorobenzoyl)piperidin-1-yl]methyl}benzoic acid

• ChemBase ID: 313334
• Molecular Formular: C20H19F2NO3
• Molecular Mass: 359.3665664
• Monoisotopic Mass: 359.13329991
• SMILES: c1(C(=O)C2CN(Cc3c(C(=O)O)cccc3)CCC2)c(ccc(c1)F)F
• Canonical SMILES: Fc1ccc(c(c1)C(=O)C1CCCN(C1)Cc1ccccc1C(=O)O)F
• InChI: InChI=1S/C20H19F2NO3/c21-15-7-8-18(22)17(10-15)19(24)14-5-3-9-23(12-14)11-13-4-1-2-6-16(13)20(25)26/h1-2,4,6-8,10,14H,3,5,9,11-12H2,(H,25,26)
• InChIKey: NUJPKEKVMHISQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(2,5-difluorobenzoyl)piperidin-1-yl]methyl}benzoic acid
• IUPAC Traditional name: 2-{[3-(2,5-difluorobenzoyl)piperidin-1-yl]methyl}benzoic acid
• Synonyms: 2-{[3-(2,5-difluorobenzoyl)piperidin-1-yl]methyl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2617097
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1272942
• LogD (pH = 7.4): 1.0191005
• Log P: 1.1250973
• Molar Refractivity: 94.3347 cm^3
• Polarizability: 35.363705 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.2
• LOG S: -4.55
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 5