1,2,5-trimethylpiperidin-4-one

• ChemBase ID: 121793
• Molecular Formular: C8H15NO
• Molecular Mass: 141.2108
• Monoisotopic Mass: 141.11536411
• SMILES: N1(CC(C(=O)CC1C)C)C
• Canonical SMILES: CC1CC(=O)C(CN1C)C
• InChI: InChI=1S/C8H15NO/c1-6-5-9(3)7(2)4-8(6)10/h6-7H,4-5H2,1-3H3
• InChIKey: VQHHMWWQNKUPKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,5-trimethylpiperidin-4-one
• IUPAC Traditional name: 1,2,5-trimethylpiperidin-4-one
• Synonyms: 1,2,5-trimethylpiperidin-4-one

Database IDs

• MDL Number: MFCD00480727
• PubChem SID: 162216146
• PubChem CID: 551042

CALCULATED PROPERTIES

• Acid pKa: 18.229187
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.89225096
• LogD (pH = 7.4): 0.7587966
• Log P: 1.1326941
• Molar Refractivity: 41.4568 cm^3
• Polarizability: 16.334124 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.023

Product Information

• Purity: 95%

DETAILS

InterBioScreen - BB_SC-2656

Isomers