1-(piperidin-2-yl)propan-2-one

• ChemBase ID: 306606
• Molecular Formular: C8H15NO
• Molecular Mass: 141.2108
• Monoisotopic Mass: 141.11536411
• SMILES: N1C(CC(=O)C)CCCC1
• Canonical SMILES: CC(=O)CC1CCCCN1
• InChI: InChI=1S/C8H15NO/c1-7(10)6-8-4-2-3-5-9-8/h8-9H,2-6H2,1H3
• InChIKey: JEIZLWNUBXHADF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(piperidin-2-yl)propan-2-one
• IUPAC Traditional name: pelletierine
• Synonyms: 1-piperidin-2-ylacetone

Database IDs

• CAS Number: 4396-01-4
• MDL Number: MFCD01459222

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.448562
• LogD (pH = 7.4): -1.6368127
• Log P: 0.7618763
• Molar Refractivity: 40.8407 cm^3
• Polarizability: 16.334124 Å^3
• Polar Surface Area: 29.1 Å^2