4-(3,4-dichlorobenzoyl)piperidine hydrochloride

• ChemBase ID: 261469
• Molecular Formular: C12H14Cl3NO
• Molecular Mass: 294.60466
• Monoisotopic Mass: 293.01409711
• SMILES: c1(C(=O)C2CCNCC2)cc(c(cc1)Cl)Cl.Cl
• Canonical SMILES: O=C(c1ccc(c(c1)Cl)Cl)C1CCNCC1.Cl
• InChI: InChI=1S/C12H13Cl2NO.ClH/c13-10-2-1-9(7-11(10)14)12(16)8-3-5-15-6-4-8;/h1-2,7-8,15H,3-6H2;1H
• InChIKey: UKWAMYCXWLQTBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,4-dichlorobenzoyl)piperidine hydrochloride
• IUPAC Traditional name: 4-(3,4-dichlorobenzoyl)piperidine hydrochloride
• Synonyms: 4-[(3,4-dichlorophenyl)carbonyl]piperidine hydrochloride

Database IDs

• MDL Number: MFCD08544118
• PubChem SID: 164317379
• PubChem CID: 12404421

CALCULATED PROPERTIES

• Acid pKa: 16.443312
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.3794972
• LogD (pH = 7.4): 0.27528298
• Log P: 2.8425605
• Molar Refractivity: 66.502 cm^3
• Polarizability: 26.013554 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219 - 221°C
• Hydrophobicity(logP): 2.601

Product Information

• Purity: 95%