N-(6-methylpyridin-2-yl)piperidine-3-carboxamide

• ChemBase ID: 260130
• Molecular Formular: C12H17N3O
• Molecular Mass: 219.28288
• Monoisotopic Mass: 219.13716218
• SMILES: C(=O)(Nc1nc(ccc1)C)C1CNCCC1
• Canonical SMILES: O=C(C1CCCNC1)Nc1cccc(n1)C
• InChI: InChI=1S/C12H17N3O/c1-9-4-2-6-11(14-9)15-12(16)10-5-3-7-13-8-10/h2,4,6,10,13H,3,5,7-8H2,1H3,(H,14,15,16)
• InChIKey: UQZKVMVFUAGCDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(6-methylpyridin-2-yl)piperidine-3-carboxamide
• IUPAC Traditional name: N-(6-methylpyridin-2-yl)piperidine-3-carboxamide
• Synonyms: N-(6-methylpyridin-2-yl)piperidine-3-carboxamide

Database IDs

• CAS Number: 883106-74-9
• MDL Number: MFCD08272023
• PubChem SID: 164316040
• PubChem CID: 43185838

CALCULATED PROPERTIES

• Acid pKa: 12.029711
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.2822592
• LogD (pH = 7.4): -1.1897546
• Log P: 0.9785968
• Molar Refractivity: 63.9467 cm^3
• Polarizability: 24.239992 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Hydrophobicity(logP): 1.357

Product Information

• Purity: 95%