1-phenylpiperidin-3-one

• ChemBase ID: 294063
• Molecular Formular: C11H13NO
• Molecular Mass: 175.22702
• Monoisotopic Mass: 175.09971404
• SMILES: O=C1CN(c2ccccc2)CCC1
• Canonical SMILES: O=C1CCCN(C1)c1ccccc1
• InChI: InChI=1S/C11H13NO/c13-11-7-4-8-12(9-11)10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2
• InChIKey: CBUHYYSHSILDSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenylpiperidin-3-one
• IUPAC Traditional name: 1-phenylpiperidin-3-one
• Synonyms: 1-Phenylpiperidin-3-one

Database IDs

• CAS Number: 148494-90-0
• PubChem SID: 180679594
• PubChem CID: 22323560

CALCULATED PROPERTIES

• Acid pKa: 18.80037
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1158955
• LogD (pH = 7.4): 2.1159015
• Log P: 2.1159015
• Molar Refractivity: 53.0176 cm^3
• Polarizability: 20.021708 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%