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

• ChemBase ID: 260386
• Molecular Formular: C12H17N3O
• Molecular Mass: 219.28288
• Monoisotopic Mass: 219.13716218
• SMILES: N(C(=O)C1CNCCC1)c1ncccc1C
• Canonical SMILES: O=C(C1CCCNC1)Nc1ncccc1C
• InChI: InChI=1S/C12H17N3O/c1-9-4-2-7-14-11(9)15-12(16)10-5-3-6-13-8-10/h2,4,7,10,13H,3,5-6,8H2,1H3,(H,14,15,16)
• InChIKey: ZKSOLNKGNCPIGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11128700
• PubChem SID: 164316296
• PubChem CID: 43185846

CALCULATED PROPERTIES

• Acid pKa: 12.076205
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.8709769
• LogD (pH = 7.4): -0.80728537
• Log P: 1.360648
• Molar Refractivity: 64.3964 cm^3
• Polarizability: 24.240309 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123 - 125°C
• Hydrophobicity(logP): 0.707

Product Information

• Purity: 95%