N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide

• ChemBase ID: 258450
• Molecular Formular: C14H19FN2O
• Molecular Mass: 250.3118632
• Monoisotopic Mass: 250.14814146
• SMILES: C(=O)(NCc1cc(c(cc1)C)F)C1CCNCC1
• Canonical SMILES: O=C(C1CCNCC1)NCc1ccc(c(c1)F)C
• InChI: InChI=1S/C14H19FN2O/c1-10-2-3-11(8-13(10)15)9-17-14(18)12-4-6-16-7-5-12/h2-3,8,12,16H,4-7,9H2,1H3,(H,17,18)
• InChIKey: QACGDJLKCJEEEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide
• IUPAC Traditional name: N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide
• Synonyms: N-(3-fluoro-4-methylbenzyl)piperidine-4-carboxamide

Database IDs

• MDL Number: MFCD08443493
• PubChem SID: 164314360
• PubChem CID: 16770200

CALCULATED PROPERTIES

• Acid pKa: 14.9675665
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.5484096
• LogD (pH = 7.4): -0.96398103
• Log P: 1.6775621
• Molar Refractivity: 69.6644 cm^3
• Polarizability: 26.645496 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 136°C
• Hydrophobicity(logP): 1.204

Product Information

• Purity: 95%