N-(5-methylpyridin-2-yl)piperidine-4-carboxamide

• ChemBase ID: 260167
• Molecular Formular: C12H17N3O
• Molecular Mass: 219.28288
• Monoisotopic Mass: 219.13716218
• SMILES: C(=O)(Nc1ncc(cc1)C)C1CCNCC1
• Canonical SMILES: O=C(C1CCNCC1)Nc1ccc(cn1)C
• InChI: InChI=1S/C12H17N3O/c1-9-2-3-11(14-8-9)15-12(16)10-4-6-13-7-5-10/h2-3,8,10,13H,4-7H2,1H3,(H,14,15,16)
• InChIKey: VMNMYWMFKSOQOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-methylpyridin-2-yl)piperidine-4-carboxamide
• IUPAC Traditional name: N-(5-methylpyridin-2-yl)piperidine-4-carboxamide
• Synonyms: N-(5-methylpyridin-2-yl)piperidine-4-carboxamide

Database IDs

• CAS Number: 110105-97-0
• MDL Number: MFCD08272005
• PubChem SID: 164316077
• PubChem CID: 28376356

CALCULATED PROPERTIES

• Log P: 1.2047405
• Molar Refractivity: 64.5504 cm^3
• Polarizability: 24.239416 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 12.162909
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.0589485
• LogD (pH = 7.4): -1.4371747

PROPERTIES

Physical Property

• Melting Point: 145 - 147°C
• Hydrophobicity(logP): 0.603

Product Information

• Purity: 95%