N-(2,6-dimethylphenyl)piperidine-3-carboxamide

• ChemBase ID: 11155
• Molecular Formular: C14H20N2O
• Molecular Mass: 232.3214
• Monoisotopic Mass: 232.15756327
• SMILES: N(C(=O)C1CNCCC1)c1c(cccc1C)C
• Canonical SMILES: O=C(C1CCCNC1)Nc1c(C)cccc1C
• InChI: InChI=1S/C14H20N2O/c1-10-5-3-6-11(2)13(10)16-14(17)12-7-4-8-15-9-12/h3,5-6,12,15H,4,7-9H2,1-2H3,(H,16,17)
• InChIKey: DZYUAAHPVDFFEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,6-dimethylphenyl)piperidine-3-carboxamide
• IUPAC Traditional name: N-(2,6-dimethylphenyl)piperidine-3-carboxamide
• Synonyms: Piperidine-3-carboxylic acid (2,6-dimethyl-phenyl)-amide

Database IDs

• CAS Number: 337488-90-1
• MDL Number: MFCD01605538
• PubChem SID: 160974462
• PubChem CID: 652497

CALCULATED PROPERTIES

• Acid pKa: 14.291157
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.68868995
• LogD (pH = 7.4): 0.3298825
• Log P: 2.4972844
• Molar Refractivity: 71.281 cm^3
• Polarizability: 26.906925 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false