4-phenylpiperidin-2-one

• ChemBase ID: 116983
• Molecular Formular: C11H13NO
• Molecular Mass: 175.22702
• Monoisotopic Mass: 175.09971404
• SMILES: C1(=O)NCCC(C1)c1ccccc1
• Canonical SMILES: O=C1NCCC(C1)c1ccccc1
• InChI: InChI=1S/C11H13NO/c13-11-8-10(6-7-12-11)9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,12,13)
• InChIKey: YZUKXJQGAVJSTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenylpiperidin-2-one
• IUPAC Traditional name: 4-phenylpiperidin-2-one
• Synonyms: 4-phenylpiperidin-2-one

Database IDs

• MDL Number: MFCD08461065
• PubChem SID: 162102370
• PubChem CID: 19817787

CALCULATED PROPERTIES

• Acid pKa: 14.819863
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.2857823
• LogD (pH = 7.4): 1.2857825
• Log P: 1.2857825
• Molar Refractivity: 51.5025 cm^3
• Polarizability: 20.016054 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.328

Product Information

• Purity: 95+%