N-(5-methylpyridin-2-yl)piperidine-3-carboxamide

• ChemBase ID: 260129
• Molecular Formular: C12H17N3O
• Molecular Mass: 219.28288
• Monoisotopic Mass: 219.13716218
• SMILES: C(=O)(Nc1ncc(cc1)C)C1CNCCC1
• Canonical SMILES: O=C(C1CCCNC1)Nc1ccc(cn1)C
• InChI: InChI=1S/C12H17N3O/c1-9-4-5-11(14-7-9)15-12(16)10-3-2-6-13-8-10/h4-5,7,10,13H,2-3,6,8H2,1H3,(H,14,15,16)
• InChIKey: KWGBTPRTFMXLOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-methylpyridin-2-yl)piperidine-3-carboxamide
• IUPAC Traditional name: N-(5-methylpyridin-2-yl)piperidine-3-carboxamide
• Synonyms: N-(5-methylpyridin-2-yl)piperidine-3-carboxamide

Database IDs

• CAS Number: 883106-75-0
• MDL Number: MFCD08272024
• PubChem SID: 164316039
• PubChem CID: 43185842

CALCULATED PROPERTIES

• Acid pKa: 12.1390705
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.8628904
• LogD (pH = 7.4): -0.8071788
• Log P: 1.360648
• Molar Refractivity: 64.3964 cm^3
• Polarizability: 24.23941 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C
• Hydrophobicity(logP): 1.357

Product Information

• Purity: 95%