3-benzoylpiperidine

• ChemBase ID: 143875
• Molecular Formular: C12H15NO
• Molecular Mass: 189.2536
• Monoisotopic Mass: 189.11536411
• SMILES: c1ccc(cc1)C(=O)C1CCCNC1
• Canonical SMILES: O=C(c1ccccc1)C1CCCNC1
• InChI: InChI=1S/C12H15NO/c14-12(10-5-2-1-3-6-10)11-7-4-8-13-9-11/h1-3,5-6,11,13H,4,7-9H2
• InChIKey: TXXOWSICLRODES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzoylpiperidine
• IUPAC Traditional name: 3-benzoylpiperidine
• Synonyms: Phenyl(piperidin-3-yl)methanone; phenyl(piperidin-3-yl)methanone

Database IDs

• CAS Number: 4842-87-9
• MDL Number: MFCD09805314
• PubChem SID: 162238092
• PubChem CID: 6420671

CALCULATED PROPERTIES

• Acid pKa: 16.54268
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.37268
• LogD (pH = 7.4): -0.2289798
• Log P: 1.7903787
• Molar Refractivity: 56.7384 cm^3
• Polarizability: 22.24009 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C12H15NO

DETAILS

Sigma Aldrich - CBR00493

Other Notes
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Legal Information
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