N-(3-methylpyridin-2-yl)piperidine-4-carboxamide

• ChemBase ID: 260165
• Molecular Formular: C12H17N3O
• Molecular Mass: 219.28288
• Monoisotopic Mass: 219.13716218
• SMILES: N(C(=O)C1CCNCC1)c1ncccc1C
• Canonical SMILES: O=C(C1CCNCC1)Nc1ncccc1C
• InChI: InChI=1S/C12H17N3O/c1-9-3-2-6-14-11(9)15-12(16)10-4-7-13-8-5-10/h2-3,6,10,13H,4-5,7-8H2,1H3,(H,14,15,16)
• InChIKey: KALKIJXYAIIASF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methylpyridin-2-yl)piperidine-4-carboxamide
• IUPAC Traditional name: N-(3-methylpyridin-2-yl)piperidine-4-carboxamide
• Synonyms: N-(3-methylpyridin-2-yl)piperidine-4-carboxamide

Database IDs

• MDL Number: MFCD11128699
• PubChem SID: 164316075
• PubChem CID: 23577297

CALCULATED PROPERTIES

• Acid pKa: 12.1000595
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.0670657
• LogD (pH = 7.4): -1.43727
• Log P: 1.1136585
• Molar Refractivity: 64.5504 cm^3
• Polarizability: 24.240314 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136 - 138°C
• Hydrophobicity(logP): -0.047

Product Information

• Purity: 95%