N-(6-methylpyridin-2-yl)piperidine-4-carboxamide

• ChemBase ID: 260168
• Molecular Formular: C12H17N3O
• Molecular Mass: 219.28288
• Monoisotopic Mass: 219.13716218
• SMILES: C(=O)(Nc1nc(ccc1)C)C1CCNCC1
• Canonical SMILES: O=C(C1CCNCC1)Nc1cccc(n1)C
• InChI: InChI=1S/C12H17N3O/c1-9-3-2-4-11(14-9)15-12(16)10-5-7-13-8-6-10/h2-4,10,13H,5-8H2,1H3,(H,14,15,16)
• InChIKey: WWRNOHRAKGMBLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(6-methylpyridin-2-yl)piperidine-4-carboxamide
• IUPAC Traditional name: N-(6-methylpyridin-2-yl)piperidine-4-carboxamide
• Synonyms: N-(6-methylpyridin-2-yl)piperidine-4-carboxamide

Database IDs

• CAS Number: 110105-99-2
• MDL Number: MFCD08272004
• PubChem SID: 164316078
• PubChem CID: 22690147

CALCULATED PROPERTIES

• Acid pKa: 12.053943
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.4784374
• LogD (pH = 7.4): -1.8197314
• Log P: 0.7281639
• Molar Refractivity: 64.1007 cm^3
• Polarizability: 24.239996 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175 - 177°C
• Hydrophobicity(logP): 0.603

Product Information

• Purity: 95%