1-benzyl-2-methylpiperidin-4-one

• ChemBase ID: 63194
• Molecular Formular: C13H17NO
• Molecular Mass: 203.28018
• Monoisotopic Mass: 203.13101417
• SMILES: N1(Cc2ccccc2)CCC(=O)CC1C
• Canonical SMILES: O=C1CCN(C(C1)C)Cc1ccccc1
• InChI: InChI=1S/C13H17NO/c1-11-9-13(15)7-8-14(11)10-12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3
• InChIKey: PBIZOPYFPXOGAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-2-methylpiperidin-4-one
• IUPAC Traditional name: 1-benzyl-2-methylpiperidin-4-one
• Synonyms: 1-Benzyl-2-methyl-piperidin-4-one; 1-benzyl-2-methylpiperidin-4-one

Database IDs

• CAS Number: 203661-73-8
• MDL Number: MFCD00480711
• PubChem SID: 162028933
• PubChem CID: 11095707

CALCULATED PROPERTIES

• Acid pKa: 18.0134
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.6878805
• LogD (pH = 7.4): 2.130439
• Log P: 2.3141809
• Molar Refractivity: 61.4949 cm^3
• Polarizability: 24.104414 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.345

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%