4-benzoylpiperidine

• ChemBase ID: 52588
• Molecular Formular: C12H15NO
• Molecular Mass: 189.2536
• Monoisotopic Mass: 189.11536411
• SMILES: c1(C(=O)C2CCNCC2)ccccc1
• Canonical SMILES: O=C(c1ccccc1)C1CCNCC1
• InChI: InChI=1S/C12H15NO/c14-12(10-4-2-1-3-5-10)11-6-8-13-9-7-11/h1-5,11,13H,6-9H2
• InChIKey: DDRCHUGHUHZNKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzoylpiperidine
• IUPAC Traditional name: 4-benzoylpiperidine
• Synonyms: Phenyl(piperidin-4-yl)methanone

Database IDs

• CAS Number: 37586-22-4
• MDL Number: MFCD00835808
• PubChem SID: 162057351
• PubChem CID: 226102

CALCULATED PROPERTIES

• Acid pKa: 16.597427
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5875865
• LogD (pH = 7.4): -0.9328064
• Log P: 1.6344712
• Molar Refractivity: 56.8924 cm^3
• Polarizability: 22.240158 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 44 - 46°C
• Hydrophobicity(logP): 1.193

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%