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

• ChemBase ID: 392163
• Molecular Formular: C20H19F2NO3
• Molecular Mass: 359.3665664
• Monoisotopic Mass: 359.13329991
• SMILES: N1(C(=O)Cc2c(ccc(c2)F)F)CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: Fc1ccc(c(c1)CC(=O)N1CCCC(C1)c1cccc(c1)C(=O)O)F
• InChI: InChI=1S/C20H19F2NO3/c21-17-6-7-18(22)16(10-17)11-19(24)23-8-2-5-15(12-23)13-3-1-4-14(9-13)20(25)26/h1,3-4,6-7,9-10,15H,2,5,8,11-12H2,(H,25,26)
• InChIKey: BJBYCCIDWQSXOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.040962
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0733361
• LogD (pH = 7.4): 0.40842724
• Log P: 3.5435333
• Molar Refractivity: 93.3788 cm^3
• Polarizability: 35.008537 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.85
• LOG S: -5.11
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 4