1-phenylpiperidin-4-one

• ChemBase ID: 261937
• Molecular Formular: C11H13NO
• Molecular Mass: 175.22702
• Monoisotopic Mass: 175.09971404
• SMILES: N1(CCC(=O)CC1)c1ccccc1
• Canonical SMILES: O=C1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C11H13NO/c13-11-6-8-12(9-7-11)10-4-2-1-3-5-10/h1-5H,6-9H2
• InChIKey: VPGLFNOKHAIGEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenylpiperidin-4-one
• IUPAC Traditional name: 1-phenylpiperidin-4-one
• Synonyms: 1-phenylpiperidin-4-one; N-Phenylpiperidin-4-one

Database IDs

• CAS Number: 19125-34-9
• MDL Number: MFCD07367770
• PubChem SID: 164317847
• PubChem CID: 413009

CALCULATED PROPERTIES

• Acid pKa: 18.281229
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.040286
• LogD (pH = 7.4): 2.063943
• Log P: 2.064253
• Molar Refractivity: 52.962 cm^3
• Polarizability: 20.022024 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.899

Product Information

• Purity: 95%; 95+%; 98%