1-(4-chlorobenzoyl)piperidin-4-one

• ChemBase ID: 273648
• Molecular Formular: C12H12ClNO2
• Molecular Mass: 237.68218
• Monoisotopic Mass: 237.05565631
• SMILES: C(=O)(N1CCC(=O)CC1)c1ccc(cc1)Cl
• Canonical SMILES: O=C(c1ccc(cc1)Cl)N1CCC(=O)CC1
• InChI: InChI=1S/C12H12ClNO2/c13-10-3-1-9(2-4-10)12(16)14-7-5-11(15)6-8-14/h1-4H,5-8H2
• InChIKey: VVTSPGAEYDBBSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorobenzoyl)piperidin-4-one
• IUPAC Traditional name: 1-(4-chlorobenzoyl)piperidin-4-one
• Synonyms: 1-[(4-chlorophenyl)carbonyl]piperidin-4-one; 1-(4-CHLORO-BENZOYL)-PIPERIDIN-4-ONE

Database IDs

• CAS Number: 144947-47-7
• MDL Number: MFCD04115033
• PubChem SID: 164329558
• PubChem CID: 15231404

CALCULATED PROPERTIES

• Acid pKa: 18.694416
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8582461
• LogD (pH = 7.4): 1.8582462
• Log P: 1.8582462
• Molar Refractivity: 62.21 cm^3
• Polarizability: 23.616137 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.498

Product Information

• Purity: 95%; 98%