1-(4-methoxybenzoyl)piperidin-4-one

• ChemBase ID: 815970
• Molecular Formular: C13H15NO3
• Molecular Mass: 233.2631
• Monoisotopic Mass: 233.10519335
• SMILES: C1(=O)CCN(CC1)C(=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCC(=O)CC1
• InChI: InChI=1S/C13H15NO3/c1-17-12-4-2-10(3-5-12)13(16)14-8-6-11(15)7-9-14/h2-5H,6-9H2,1H3
• InChIKey: VPFHRKGREARMOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxybenzoyl)piperidin-4-one
• IUPAC Traditional name: 1-(4-methoxybenzoyl)piperidin-4-one
• Synonyms: 1-(4-METHOXY-BENZOYL)-PIPERIDIN-4-ONE

Database IDs

• CAS Number: 91586-26-4

CALCULATED PROPERTIES

• Acid pKa: 18.691809
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0965302
• LogD (pH = 7.4): 1.0965303
• Log P: 1.0965303
• Molar Refractivity: 63.8684 cm^3
• Polarizability: 24.244839 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%