1-[2-(4-fluorophenyl)acetyl]piperidine-3-carboxylic acid

• ChemBase ID: 258951
• Molecular Formular: C14H16FNO3
• Molecular Mass: 265.2801432
• Monoisotopic Mass: 265.1114216
• SMILES: N1(C(=O)Cc2ccc(F)cc2)CC(C(=O)O)CCC1
• Canonical SMILES: OC(=O)C1CCCN(C1)C(=O)Cc1ccc(cc1)F
• InChI: InChI=1S/C14H16FNO3/c15-12-5-3-10(4-6-12)8-13(17)16-7-1-2-11(9-16)14(18)19/h3-6,11H,1-2,7-9H2,(H,18,19)
• InChIKey: ISRBHDOSFNPUED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-fluorophenyl)acetyl]piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-[2-(4-fluorophenyl)acetyl]piperidine-3-carboxylic acid
• Synonyms: 1-[2-(4-fluorophenyl)acetyl]piperidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD09728891
• PubChem SID: 164314861
• PubChem CID: 16782194

CALCULATED PROPERTIES

• Acid pKa: 4.1085896
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.21757466
• LogD (pH = 7.4): -1.470397
• Log P: 1.6231236
• Molar Refractivity: 67.4255 cm^3
• Polarizability: 25.786287 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122 - 124°C
• Hydrophobicity(logP): 2.92

Product Information

• Purity: 95%