1-benzyl-5-methylpiperidin-3-one

• ChemBase ID: 275599
• Molecular Formular: C13H17NO
• Molecular Mass: 203.28018
• Monoisotopic Mass: 203.13101417
• SMILES: N1(CC(=O)CC(C1)C)Cc1ccccc1
• Canonical SMILES: CC1CN(CC(=O)C1)Cc1ccccc1
• InChI: InChI=1S/C13H17NO/c1-11-7-13(15)10-14(8-11)9-12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3
• InChIKey: LQHLLGBMPQNQLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-5-methylpiperidin-3-one
• IUPAC Traditional name: 1-benzyl-5-methylpiperidin-3-one
• Synonyms: 1-benzyl-5-methylpiperidin-3-one

Database IDs

• MDL Number: MFCD19381922
• PubChem SID: 164331509
• PubChem CID: 22278917

CALCULATED PROPERTIES

• H Donor: 0
• LogD (pH = 5.5): 1.4494526
• LogD (pH = 7.4): 2.280893
• Log P: 2.314227
• Molar Refractivity: 61.6033 cm^3
• Polarizability: 24.104414 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 19.222256
• H Acceptors: 2

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.421

Product Information

• Purity: 95%