N-[(2-fluorophenyl)methyl]piperidine-4-carboxamide

• ChemBase ID: 279643
• Molecular Formular: C13H17FN2O
• Molecular Mass: 236.2852832
• Monoisotopic Mass: 236.13249139
• SMILES: C(=O)(NCc1c(F)cccc1)C1CCNCC1
• Canonical SMILES: O=C(C1CCNCC1)NCc1ccccc1F
• InChI: InChI=1S/C13H17FN2O/c14-12-4-2-1-3-11(12)9-16-13(17)10-5-7-15-8-6-10/h1-4,10,15H,5-9H2,(H,16,17)
• InChIKey: ZHAFQUSHNYHTHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-fluorophenyl)methyl]piperidine-4-carboxamide
• IUPAC Traditional name: N-[(2-fluorophenyl)methyl]piperidine-4-carboxamide
• Synonyms: N-(2-fluorobenzyl)piperidine-4-carboxamide

Database IDs

• MDL Number: MFCD08444682
• PubChem SID: 164335553
• PubChem CID: 16228135

CALCULATED PROPERTIES

• Acid pKa: 14.835774
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.061831
• LogD (pH = 7.4): -1.4774021
• Log P: 1.1641407
• Molar Refractivity: 64.6232 cm^3
• Polarizability: 24.882444 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.705

Product Information

• Purity: 95%