2-bromo-N-[4-(piperidine-1-carbonyl)phenyl]acetamide

• ChemBase ID: 32402
• Molecular Formular: C14H17BrN2O2
• Molecular Mass: 325.20098
• Monoisotopic Mass: 324.04733979
• SMILES: C(=O)(N1CCCCC1)c1ccc(NC(=O)CBr)cc1
• Canonical SMILES: BrCC(=O)Nc1ccc(cc1)C(=O)N1CCCCC1
• InChI: InChI=1S/C14H17BrN2O2/c15-10-13(18)16-12-6-4-11(5-7-12)14(19)17-8-2-1-3-9-17/h4-7H,1-3,8-10H2,(H,16,18)
• InChIKey: ZJZGXAZCOYABPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-[4-(piperidine-1-carbonyl)phenyl]acetamide
• IUPAC Traditional name: 2-bromo-N-[4-(piperidine-1-carbonyl)phenyl]acetamide
• Synonyms: 2-Bromo-N-[4-(1-piperidinylcarbonyl)phenyl]-acetamide

Database IDs

• MDL Number: MFCD12026673
• PubChem SID: 160995709
• PubChem CID: 46736718

CALCULATED PROPERTIES

• Acid pKa: 13.134297
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0821526
• LogD (pH = 7.4): 2.082153
• Log P: 2.0821538
• Molar Refractivity: 79.6715 cm^3
• Polarizability: 29.265497 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false