5-(4-methylphenyl)piperidine-3-carboxamide

• ChemBase ID: 238978
• Molecular Formular: C13H18N2O
• Molecular Mass: 218.29482
• Monoisotopic Mass: 218.14191321
• SMILES: C1(C(=O)N)CC(c2ccc(cc2)C)CNC1
• Canonical SMILES: NC(=O)C1CNCC(C1)c1ccc(cc1)C
• InChI: InChI=1S/C13H18N2O/c1-9-2-4-10(5-3-9)11-6-12(13(14)16)8-15-7-11/h2-5,11-12,15H,6-8H2,1H3,(H2,14,16)
• InChIKey: AUOMSSOSEDEQLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-methylphenyl)piperidine-3-carboxamide
• IUPAC Traditional name: 5-(4-methylphenyl)piperidine-3-carboxamide
• Synonyms: 5-(4-methylphenyl)piperidine-3-carboxamide

Database IDs

• MDL Number: MFCD22392014
• PubChem SID: 164294888
• PubChem CID: 71756282

CALCULATED PROPERTIES

• Acid pKa: 16.645319
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.9110966
• LogD (pH = 7.4): -0.7218745
• Log P: 1.2413952
• Molar Refractivity: 64.3513 cm^3
• Polarizability: 25.150446 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.42

Product Information

• Purity: 95%