1-benzyl-2,4,5,6-tetramethylpiperidin-3-one

• ChemBase ID: 275601
• Molecular Formular: C16H23NO
• Molecular Mass: 245.35992
• Monoisotopic Mass: 245.17796436
• SMILES: N1(C(C(=O)C(C(C1C)C)C)C)Cc1ccccc1
• Canonical SMILES: CC1N(Cc2ccccc2)C(C)C(=O)C(C1C)C
• InChI: InChI=1S/C16H23NO/c1-11-12(2)16(18)14(4)17(13(11)3)10-15-8-6-5-7-9-15/h5-9,11-14H,10H2,1-4H3
• InChIKey: VZNWYOGWIASOOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-2,4,5,6-tetramethylpiperidin-3-one
• IUPAC Traditional name: 1-benzyl-2,4,5,6-tetramethylpiperidin-3-one
• Synonyms: 1-benzyl-2,4,5,6-tetramethylpiperidin-3-one

Database IDs

• MDL Number: MFCD19381924
• PubChem SID: 164331511
• PubChem CID: 54593766

CALCULATED PROPERTIES

• Acid pKa: 19.401232
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3273435
• LogD (pH = 7.4): 3.6952791
• Log P: 3.8425527
• Molar Refractivity: 75.0905 cm^3
• Polarizability: 29.642513 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.978

Product Information

• Purity: 95%