N-(4-bromophenyl)piperidine-4-carboxamide hydrochloride

• ChemBase ID: 267013
• Molecular Formular: C12H16BrClN2O
• Molecular Mass: 319.62524
• Monoisotopic Mass: 318.01345282
• SMILES: C(=O)(Nc1ccc(Br)cc1)C1CCNCC1.Cl
• Canonical SMILES: O=C(C1CCNCC1)Nc1ccc(cc1)Br.Cl
• InChI: InChI=1S/C12H15BrN2O.ClH/c13-10-1-3-11(4-2-10)15-12(16)9-5-7-14-8-6-9;/h1-4,9,14H,5-8H2,(H,15,16);1H
• InChIKey: RIPWOIVCXTXUFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-bromophenyl)piperidine-4-carboxamide hydrochloride
• IUPAC Traditional name: N-(4-bromophenyl)piperidine-4-carboxamide hydrochloride
• Synonyms: N-(4-bromophenyl)piperidine-4-carboxamide hydrochloride

Database IDs

• MDL Number: MFCD16040114
• PubChem SID: 164322923
• PubChem CID: 47002903

CALCULATED PROPERTIES

• Acid pKa: 13.973096
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.142684
• LogD (pH = 7.4): -0.55824274
• Log P: 2.0832868
• Molar Refractivity: 68.9754 cm^3
• Polarizability: 26.132854 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 286 - 288°C
• Hydrophobicity(logP): 1.894

Product Information

• Purity: 95%