4-[4-(2-methylpropyl)benzoyl]piperidine hydrochloride

• ChemBase ID: 258074
• Molecular Formular: C16H24ClNO
• Molecular Mass: 281.82086
• Monoisotopic Mass: 281.15464207
• SMILES: C(=O)(c1ccc(cc1)CC(C)C)C1CCNCC1.Cl
• Canonical SMILES: CC(Cc1ccc(cc1)C(=O)C1CCNCC1)C.Cl
• InChI: InChI=1S/C16H23NO.ClH/c1-12(2)11-13-3-5-14(6-4-13)16(18)15-7-9-17-10-8-15;/h3-6,12,15,17H,7-11H2,1-2H3;1H
• InChIKey: LFJZGZRYVSYLAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(2-methylpropyl)benzoyl]piperidine hydrochloride
• IUPAC Traditional name: 4-[4-(2-methylpropyl)benzoyl]piperidine hydrochloride
• Synonyms: (4-isobutylphenyl)(piperidin-4-yl)methanone hydrochloride

Database IDs

• MDL Number: MFCD11505612
• PubChem SID: 164313984
• PubChem CID: 42943779

CALCULATED PROPERTIES

• Acid pKa: 16.718536
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.10199126
• LogD (pH = 7.4): 0.75677145
• Log P: 3.324049
• Molar Refractivity: 75.6842 cm^3
• Polarizability: 29.542732 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 249 - 251°C
• Hydrophobicity(logP): 3.149

Product Information

• Purity: 95%