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

• ChemBase ID: 267009
• Molecular Formular: C12H15BrN2O
• Molecular Mass: 283.1643
• Monoisotopic Mass: 282.03677511
• SMILES: C(=O)(Nc1ccc(Br)cc1)C1CCNCC1
• Canonical SMILES: O=C(C1CCNCC1)Nc1ccc(cc1)Br
• InChI: InChI=1S/C12H15BrN2O/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)
• InChIKey: ZEIHWXAWUVDDRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08271990
• PubChem SID: 164322919
• PubChem CID: 11781027

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: 209 - 211°C
• Hydrophobicity(logP): 1.894

Product Information

• Purity: 95%