1-benzylpiperidine-4-carboxamide

• ChemBase ID: 262641
• Molecular Formular: C13H18N2O
• Molecular Mass: 218.29482
• Monoisotopic Mass: 218.14191321
• SMILES: C(=O)(C1CCN(Cc2ccccc2)CC1)N
• Canonical SMILES: NC(=O)C1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C13H18N2O/c14-13(16)12-6-8-15(9-7-12)10-11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H2,14,16)
• InChIKey: ARYICIJWHSZXTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzylpiperidine-4-carboxamide
• IUPAC Traditional name: 1-benzylpiperidine-4-carboxamide
• Synonyms: 1-benzylpiperidine-4-carboxamide

Database IDs

• MDL Number: MFCD00979471
• PubChem SID: 164318551
• PubChem CID: 783156

CALCULATED PROPERTIES

• Acid pKa: 16.537834
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.0532403
• LogD (pH = 7.4): -0.49332127
• Log P: 1.1808106
• Molar Refractivity: 64.8048 cm^3
• Polarizability: 25.2276 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161 - 163°C
• Hydrophobicity(logP): 0.732

Product Information

• Purity: 95%