1-methyl-6-oxo-2-phenylpiperidine-3-carboxamide

• ChemBase ID: 274094
• Molecular Formular: C13H16N2O2
• Molecular Mass: 232.27834
• Monoisotopic Mass: 232.12117776
• SMILES: N1(C(C(C(=O)N)CCC1=O)c1ccccc1)C
• Canonical SMILES: NC(=O)C1CCC(=O)N(C1c1ccccc1)C
• InChI: InChI=1S/C13H16N2O2/c1-15-11(16)8-7-10(13(14)17)12(15)9-5-3-2-4-6-9/h2-6,10,12H,7-8H2,1H3,(H2,14,17)
• InChIKey: AAPYFDAXQGYUCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-6-oxo-2-phenylpiperidine-3-carboxamide
• IUPAC Traditional name: 1-methyl-6-oxo-2-phenylpiperidine-3-carboxamide
• Synonyms: 1-methyl-6-oxo-2-phenylpiperidine-3-carboxamide

Database IDs

• MDL Number: MFCD18785608
• PubChem SID: 164330004
• PubChem CID: 54593027

CALCULATED PROPERTIES

• Acid pKa: 16.278599
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.4445847
• LogD (pH = 7.4): 0.44458497
• Log P: 0.44458497
• Molar Refractivity: 63.9465 cm^3
• Polarizability: 24.90689 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 222 - 224°C
• Hydrophobicity(logP): 0.398

Product Information

• Purity: 95%