N-methylpiperidine-4-carboxamide

• ChemBase ID: 15828
• Molecular Formular: C7H14N2O
• Molecular Mass: 142.19886
• Monoisotopic Mass: 142.11061308
• SMILES: C1(CCNCC1)C(=O)NC
• Canonical SMILES: CNC(=O)C1CCNCC1
• InChI: InChI=1S/C7H14N2O/c1-8-7(10)6-2-4-9-5-3-6/h6,9H,2-5H2,1H3,(H,8,10)
• InChIKey: QAJOLLVGOSCKGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methylpiperidine-4-carboxamide
• IUPAC Traditional name: N-methylpiperidine-4-carboxamide
• Synonyms: N-Methylpiperidine-4-carboxamide; N-methylpiperidine-4-carboxamide hydrochloride

Database IDs

• CAS Number: 1903-69-1
• MDL Number: MFCD11615742; MFCD03411316
• PubChem SID: 160979135
• PubChem CID: 2760460

CALCULATED PROPERTIES

• Acid pKa: 16.286022
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.9290059
• LogD (pH = 7.4): -3.3445785
• Log P: -0.7030344
• Molar Refractivity: 39.7942 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
• Hydrophobicity(logP): -1.466

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%
• Salt Data: HCl