1-[(4-chlorophenyl)methyl]piperidin-4-one

• ChemBase ID: 257921
• Molecular Formular: C12H14ClNO
• Molecular Mass: 223.69866
• Monoisotopic Mass: 223.07639175
• SMILES: N1(Cc2ccc(Cl)cc2)CCC(=O)CC1
• Canonical SMILES: O=C1CCN(CC1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C12H14ClNO/c13-11-3-1-10(2-4-11)9-14-7-5-12(15)6-8-14/h1-4H,5-9H2
• InChIKey: ZCTWGHYTGOWQSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-chlorophenyl)methyl]piperidin-4-one
• IUPAC Traditional name: 1-[(4-chlorophenyl)methyl]piperidin-4-one
• Synonyms: 1-(4-chlorobenzyl)piperidin-4-one

Database IDs

• CAS Number: 21937-61-1
• MDL Number: MFCD03411616
• PubChem SID: 164313831
• PubChem CID: 10561067

CALCULATED PROPERTIES

• Acid pKa: 18.016281
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.118927
• LogD (pH = 7.4): 2.4939847
• Log P: 2.5016506
• Molar Refractivity: 61.8809 cm^3
• Polarizability: 24.103956 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.539

Product Information

• Purity: 95%