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

• ChemBase ID: 67715
• Molecular Formular: C14H20N2O
• Molecular Mass: 232.3214
• Monoisotopic Mass: 232.15756327
• SMILES: N1[C@@H](CCCC1)C(=O)Nc1c(cccc1C)C
• Canonical SMILES: O=C([C@@H]1CCCCN1)Nc1c(C)cccc1C
• InChI: InChI=1S/C14H20N2O/c1-10-6-5-7-11(2)13(10)16-14(17)12-8-3-4-9-15-12/h5-7,12,15H,3-4,8-9H2,1-2H3,(H,16,17)/t12-/m0/s1
• InChIKey: SILRCGDPZGQJOQ-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-(2,6-dimethylphenyl)piperidine-2-carboxamide
• IUPAC Traditional name: (2S)-N-(2,6-dimethylphenyl)piperidine-2-carboxamide
• Synonyms: (S)-N-(2,6-Dimethylphenyl)piperidine-2-carboxamide

Database IDs

• CAS Number: 27262-40-4
• PubChem SID: 162033450
• PubChem CID: 10014180

CALCULATED PROPERTIES

• Acid pKa: 13.6328125
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.038040735
• LogD (pH = 7.4): 1.6142436
• Log P: 2.8085718
• Molar Refractivity: 71.025 cm^3
• Polarizability: 26.906809 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

Product Information

• Purity: 95+%