1-(3-chlorophenyl)piperidin-4-one

• ChemBase ID: 306504
• Molecular Formular: C11H12ClNO
• Molecular Mass: 209.67208
• Monoisotopic Mass: 209.06074169
• SMILES: N1(c2cc(Cl)ccc2)CCC(=O)CC1
• Canonical SMILES: O=C1CCN(CC1)c1cccc(c1)Cl
• InChI: InChI=1S/C11H12ClNO/c12-9-2-1-3-10(8-9)13-6-4-11(14)5-7-13/h1-3,8H,4-7H2
• InChIKey: JJYTZAMHBNGTOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chlorophenyl)piperidin-4-one
• IUPAC Traditional name: 1-(3-chlorophenyl)piperidin-4-one
• Synonyms: 1-(3-chlorophenyl)piperidin-4-one

Database IDs

• CAS Number: 115012-58-3
• MDL Number: MFCD05864573

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6679232
• LogD (pH = 7.4): 2.668293
• Log P: 2.6682978
• Molar Refractivity: 57.7668 cm^3
• Polarizability: 21.88733 Å^3
• Polar Surface Area: 20.31 Å^2