1-[4-(4-methoxybenzoyl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 292663
• Molecular Formular: C15H19NO3
• Molecular Mass: 261.31626
• Monoisotopic Mass: 261.13649347
• SMILES: COc1ccc(cc1)C(=O)C1CCN(CC1)C(=O)C
• Canonical SMILES: COc1ccc(cc1)C(=O)C1CCN(CC1)C(=O)C
• InChI: InChI=1S/C15H19NO3/c1-11(17)16-9-7-13(8-10-16)15(18)12-3-5-14(19-2)6-4-12/h3-6,13H,7-10H2,1-2H3
• InChIKey: NPPKZDZNXIHDQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(4-methoxybenzoyl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 1-[4-(4-methoxybenzoyl)piperidin-1-yl]ethanone
• Synonyms: 1-(4-(4-Methoxybenzoyl)piperidin-1-yl)ethanone

Database IDs

• CAS Number: 25519-81-7
• PubChem SID: 180678194
• PubChem CID: 18621548

CALCULATED PROPERTIES

• Acid pKa: 16.499907
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0867422
• LogD (pH = 7.4): 1.0867423
• Log P: 1.0867423
• Molar Refractivity: 72.9215 cm^3
• Polarizability: 28.112755 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%