1-[(4-fluorophenyl)methyl]piperidine-4-carboxylic acid

• ChemBase ID: 17140
• Molecular Formular: C13H16FNO2
• Molecular Mass: 237.2700432
• Monoisotopic Mass: 237.11650698
• SMILES: N1(Cc2ccc(cc2)F)CCC(CC1)C(=O)O
• Canonical SMILES: OC(=O)C1CCN(CC1)Cc1ccc(cc1)F
• InChI: InChI=1S/C13H16FNO2/c14-12-3-1-10(2-4-12)9-15-7-5-11(6-8-15)13(16)17/h1-4,11H,5-9H2,(H,16,17)
• InChIKey: PSJJEFFBTUTEBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-fluorophenyl)methyl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[(4-fluorophenyl)methyl]piperidine-4-carboxylic acid
• Synonyms: 1-(4-Fluoro-benzyl)-piperidine-4-carboxylic acid

Database IDs

• CAS Number: 193538-25-9
• MDL Number: MFCD03371459
• PubChem SID: 160980447
• PubChem CID: 4641825

CALCULATED PROPERTIES

• Acid pKa: 3.7750554
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6013564
• LogD (pH = 7.4): -0.61833787
• Log P: -0.59744006
• Molar Refractivity: 63.199 cm^3
• Polarizability: 24.20472 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false