1-(3-bromobenzoyl)piperidine-2-carboxamide

• ChemBase ID: 271836
• Molecular Formular: C13H15BrN2O2
• Molecular Mass: 311.1744
• Monoisotopic Mass: 310.03168973
• SMILES: N1(C(=O)c2cc(Br)ccc2)C(C(=O)N)CCCC1
• Canonical SMILES: NC(=O)C1CCCCN1C(=O)c1cccc(c1)Br
• InChI: InChI=1S/C13H15BrN2O2/c14-10-5-3-4-9(8-10)13(18)16-7-2-1-6-11(16)12(15)17/h3-5,8,11H,1-2,6-7H2,(H2,15,17)
• InChIKey: JKYRNWATFUDROK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-bromobenzoyl)piperidine-2-carboxamide
• IUPAC Traditional name: 1-(3-bromobenzoyl)piperidine-2-carboxamide
• Synonyms: 1-[(3-bromophenyl)carbonyl]piperidine-2-carboxamide

Database IDs

• MDL Number: MFCD07322499
• PubChem SID: 164327746
• PubChem CID: 18774782

CALCULATED PROPERTIES

• Acid pKa: 14.869078
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7733537
• LogD (pH = 7.4): 1.7733539
• Log P: 1.7733539
• Molar Refractivity: 72.3467 cm^3
• Polarizability: 27.548538 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177 - 179°C
• Hydrophobicity(logP): 1.841

Product Information

• Purity: 95%