N-methylpiperidine-3-carboxamide

• ChemBase ID: 116045
• Molecular Formular: C7H14N2O
• Molecular Mass: 142.19886
• Monoisotopic Mass: 142.11061308
• SMILES: C(=O)(C1CNCCC1)NC
• Canonical SMILES: CNC(=O)C1CCCNC1
• InChI: InChI=1S/C7H14N2O/c1-8-7(10)6-3-2-4-9-5-6/h6,9H,2-5H2,1H3,(H,8,10)
• InChIKey: LEEDUUNLCWJQNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methylpiperidine-3-carboxamide
• IUPAC Traditional name: N-methylpiperidine-3-carboxamide
• Synonyms: N-methyl-3-piperidinecarboxamide; N-methylpiperidine-3-carboxamide hydrochloride

Database IDs

• CAS Number: 5115-98-0
• MDL Number: MFCD06408743; MFCD09064923
• PubChem SID: 162102167
• PubChem CID: 4156937

CALCULATED PROPERTIES

• Acid pKa: 16.267174
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.7331665
• LogD (pH = 7.4): -2.7150197
• Log P: -0.5471269
• Molar Refractivity: 39.6402 cm^3
• Polarizability: 15.631624 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.497

Product Information

• Purity: 95+%
• Salt Data: HCl