1-benzylpiperidin-3-one

• ChemBase ID: 24851
• Molecular Formular: C12H15NO
• Molecular Mass: 189.2536
• Monoisotopic Mass: 189.11536411
• SMILES: N1(CC(=O)CCC1)Cc1ccccc1
• Canonical SMILES: O=C1CCCN(C1)Cc1ccccc1
• InChI: InChI=1S/C12H15NO/c14-12-7-4-8-13(10-12)9-11-5-2-1-3-6-11/h1-3,5-6H,4,7-10H2
• InChIKey: BBQQULRBTOMLTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzylpiperidin-3-one
• IUPAC Traditional name: 1-benzylpiperidin-3-one
• Synonyms: 1-benzylpiperidin-3-one; 1-Benzylpiperidin-3-one hydrochloride

Database IDs

• CAS Number: 40114-49-6
• MDL Number: MFCD00012791; MFCD00023277
• PubChem SID: 160988158
• PubChem CID: 96650

CALCULATED PROPERTIES

• Acid pKa: 18.670834
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3205321
• LogD (pH = 7.4): 1.9318047
• Log P: 1.9492544
• Molar Refractivity: 57.1317 cm^3
• Polarizability: 22.258696 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%