1-cycloheptylpiperidin-4-one

• ChemBase ID: 806805
• Molecular Formular: C12H21NO
• Molecular Mass: 195.30124
• Monoisotopic Mass: 195.1623143
• SMILES: C1(=O)CCN(CC1)C1CCCCCC1
• Canonical SMILES: O=C1CCN(CC1)C1CCCCCC1
• InChI: InChI=1S/C12H21NO/c14-12-7-9-13(10-8-12)11-5-3-1-2-4-6-11/h11H,1-10H2
• InChIKey: ZKHCUIMTECSQMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cycloheptylpiperidin-4-one
• IUPAC Traditional name: 1-cycloheptylpiperidin-4-one
• Synonyms: 1-CYCLOHEPTYL-PIPERIDIN-4-ONE

Database IDs

• CAS Number: 886365-24-8

CALCULATED PROPERTIES

• Acid pKa: 17.760515
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.23401502
• LogD (pH = 7.4): 1.5400567
• Log P: 2.416972
• Molar Refractivity: 58.0787 cm^3
• Polarizability: 22.976246 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%