1-[(2,4-difluorophenyl)carbamoyl]piperidine-3-carboxylic acid

• ChemBase ID: 258434
• Molecular Formular: C13H14F2N2O3
• Molecular Mass: 284.2586664
• Monoisotopic Mass: 284.09724876
• SMILES: C(=O)(N1CC(C(=O)O)CCC1)Nc1c(cc(cc1)F)F
• Canonical SMILES: OC(=O)C1CCCN(C1)C(=O)Nc1ccc(cc1F)F
• InChI: InChI=1S/C13H14F2N2O3/c14-9-3-4-11(10(15)6-9)16-13(20)17-5-1-2-8(7-17)12(18)19/h3-4,6,8H,1-2,5,7H2,(H,16,20)(H,18,19)
• InChIKey: WCQLXRAKIDQDJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2,4-difluorophenyl)carbamoyl]piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-[(2,4-difluorophenyl)carbamoyl]piperidine-3-carboxylic acid
• Synonyms: 1-{[(2,4-difluorophenyl)amino]carbonyl}piperidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD08444836
• PubChem SID: 164314344
• PubChem CID: 16228273

CALCULATED PROPERTIES

• Acid pKa: 3.7609878
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.09930233
• LogD (pH = 7.4): -1.4407107
• Log P: 1.8391848
• Molar Refractivity: 68.0518 cm^3
• Polarizability: 24.919254 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.46

Product Information

• Purity: 95%