N-(3-bromophenyl)piperidine-4-carboxamide

• ChemBase ID: 267008
• Molecular Formular: C12H15BrN2O
• Molecular Mass: 283.1643
• Monoisotopic Mass: 282.03677511
• SMILES: C(=O)(Nc1cc(Br)ccc1)C1CCNCC1
• Canonical SMILES: O=C(C1CCNCC1)Nc1cccc(c1)Br
• InChI: InChI=1S/C12H15BrN2O/c13-10-2-1-3-11(8-10)15-12(16)9-4-6-14-7-5-9/h1-3,8-9,14H,4-7H2,(H,15,16)
• InChIKey: PNZFKESQFYGSLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-bromophenyl)piperidine-4-carboxamide
• IUPAC Traditional name: N-(3-bromophenyl)piperidine-4-carboxamide
• Synonyms: N-(3-bromophenyl)piperidine-4-carboxamide

Database IDs

• MDL Number: MFCD09805966
• PubChem SID: 164322918
• PubChem CID: 18071633

CALCULATED PROPERTIES

• Acid pKa: 13.76753
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.1426839
• LogD (pH = 7.4): -0.55824167
• Log P: 2.0832868
• Molar Refractivity: 68.9754 cm^3
• Polarizability: 26.13311 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178 - 180°C
• Hydrophobicity(logP): 1.894

Product Information

• Purity: 95%