4-(4-methylbenzoyl)piperidine hydrochloride

• ChemBase ID: 261401
• Molecular Formular: C13H18ClNO
• Molecular Mass: 239.74112
• Monoisotopic Mass: 239.10769188
• SMILES: C(=O)(c1ccc(cc1)C)C1CCNCC1.Cl
• Canonical SMILES: O=C(c1ccc(cc1)C)C1CCNCC1.Cl
• InChI: InChI=1S/C13H17NO.ClH/c1-10-2-4-11(5-3-10)13(15)12-6-8-14-9-7-12;/h2-5,12,14H,6-9H2,1H3;1H
• InChIKey: IQGHJDJWYVPSGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methylbenzoyl)piperidine hydrochloride
• IUPAC Traditional name: 4-(4-methylbenzoyl)piperidine hydrochloride
• Synonyms: 4-[(4-methylphenyl)carbonyl]piperidine hydrochloride

Database IDs

• MDL Number: MFCD00205814
• PubChem SID: 164317311
• PubChem CID: 2740817

CALCULATED PROPERTIES

• Acid pKa: 16.738586
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0741651
• LogD (pH = 7.4): -0.419385
• Log P: 2.1478927
• Molar Refractivity: 61.9336 cm^3
• Polarizability: 24.006292 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 278 - 280°C
• Hydrophobicity(logP): 1.692

Product Information

• Purity: 95%