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

• ChemBase ID: 260160
• Molecular Formular: C12H17N3O
• Molecular Mass: 219.28288
• Monoisotopic Mass: 219.13716218
• SMILES: C(=O)(Nc1nccc(c1)C)C1CCNCC1
• Canonical SMILES: O=C(C1CCNCC1)Nc1nccc(c1)C
• InChI: InChI=1S/C12H17N3O/c1-9-2-7-14-11(8-9)15-12(16)10-3-5-13-6-4-10/h2,7-8,10,13H,3-6H2,1H3,(H,14,15,16)
• InChIKey: IWLKNRXWKYRFCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 865078-92-8
• MDL Number: MFCD06637396
• PubChem SID: 164316070
• PubChem CID: 26790864

CALCULATED PROPERTIES

• Acid pKa: 12.046973
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.1025836
• LogD (pH = 7.4): -1.4377757
• Log P: 1.1096641
• Molar Refractivity: 64.5504 cm^3
• Polarizability: 24.238207 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 136°C
• Hydrophobicity(logP): 0.603

Product Information

• Purity: 95%