1-[2-(difluoromethoxy)benzoyl]piperidine-3-carboxylic acid

• ChemBase ID: 256508
• Molecular Formular: C14H15F2NO4
• Molecular Mass: 299.2700064
• Monoisotopic Mass: 299.09691441
• SMILES: C(=O)(N1CC(C(=O)O)CCC1)c1c(OC(F)F)cccc1
• Canonical SMILES: FC(Oc1ccccc1C(=O)N1CCCC(C1)C(=O)O)F
• InChI: InChI=1S/C14H15F2NO4/c15-14(16)21-11-6-2-1-5-10(11)12(18)17-7-3-4-9(8-17)13(19)20/h1-2,5-6,9,14H,3-4,7-8H2,(H,19,20)
• InChIKey: JKSMVQSDRHVOKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(difluoromethoxy)benzoyl]piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-[2-(difluoromethoxy)benzoyl]piperidine-3-carboxylic acid
• Synonyms: 1-[2-(difluoromethoxy)benzoyl]piperidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD09814041
• PubChem SID: 164312418
• PubChem CID: 20120403

CALCULATED PROPERTIES

• Acid pKa: 4.0874043
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8435597
• LogD (pH = 7.4): -0.83748007
• Log P: 2.2693434
• Molar Refractivity: 69.6298 cm^3
• Polarizability: 26.18884 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.844

Product Information

• Purity: 95%