1-(2-methylcyclohexyl)piperidin-4-one

• ChemBase ID: 272929
• Molecular Formular: C12H21NO
• Molecular Mass: 195.30124
• Monoisotopic Mass: 195.1623143
• SMILES: N1(C2C(C)CCCC2)CCC(=O)CC1
• Canonical SMILES: O=C1CCN(CC1)C1CCCCC1C
• InChI: InChI=1S/C12H21NO/c1-10-4-2-3-5-12(10)13-8-6-11(14)7-9-13/h10,12H,2-9H2,1H3
• InChIKey: NFECKELWIGFNAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylcyclohexyl)piperidin-4-one
• IUPAC Traditional name: 1-(2-methylcyclohexyl)piperidin-4-one
• Synonyms: 1-(2-methylcyclohexyl)piperidin-4-one

Database IDs

• MDL Number: MFCD09950826
• PubChem SID: 164328839
• PubChem CID: 24710992

CALCULATED PROPERTIES

• Acid pKa: 17.748302
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.41494304
• LogD (pH = 7.4): 1.354235
• Log P: 2.337376
• Molar Refractivity: 57.9493 cm^3
• Polarizability: 22.976246 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.564

Product Information

• Purity: 95%