1-benzyl-2-methylpiperidin-3-one

• ChemBase ID: 275569
• Molecular Formular: C13H17NO
• Molecular Mass: 203.28018
• Monoisotopic Mass: 203.13101417
• SMILES: N1(C(C(=O)CCC1)C)Cc1ccccc1
• Canonical SMILES: CC1N(CCCC1=O)Cc1ccccc1
• InChI: InChI=1S/C13H17NO/c1-11-13(15)8-5-9-14(11)10-12-6-3-2-4-7-12/h2-4,6-7,11H,5,8-10H2,1H3
• InChIKey: WYHHURGFXKJVKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-2-methylpiperidin-3-one
• IUPAC Traditional name: 1-benzyl-2-methylpiperidin-3-one
• Synonyms: 1-benzyl-2-methylpiperidin-3-one

Database IDs

• MDL Number: MFCD19381893
• PubChem SID: 164331479
• PubChem CID: 54593737

CALCULATED PROPERTIES

• Acid pKa: 18.516537
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6426415
• LogD (pH = 7.4): 2.4837654
• Log P: 2.5180187
• Molar Refractivity: 61.6256 cm^3
• Polarizability: 24.104412 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.421

Product Information

• Purity: 95%