1-(2-bromo-3-methylbutanoyl)piperidine-4-carboxamide

• ChemBase ID: 254273
• Molecular Formular: C11H19BrN2O2
• Molecular Mass: 291.18476
• Monoisotopic Mass: 290.06298986
• SMILES: C(=O)(N1CCC(C(=O)N)CC1)C(Br)C(C)C
• Canonical SMILES: BrC(C(=O)N1CCC(CC1)C(=O)N)C(C)C
• InChI: InChI=1S/C11H19BrN2O2/c1-7(2)9(12)11(16)14-5-3-8(4-6-14)10(13)15/h7-9H,3-6H2,1-2H3,(H2,13,15)
• InChIKey: CXHQTFXZIGXPOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-bromo-3-methylbutanoyl)piperidine-4-carboxamide
• IUPAC Traditional name: 1-(2-bromo-3-methylbutanoyl)piperidine-4-carboxamide
• Synonyms: 1-(2-bromo-3-methylbutanoyl)piperidine-4-carboxamide

Database IDs

• MDL Number: MFCD09936778
• PubChem SID: 164310183
• PubChem CID: 24697990

CALCULATED PROPERTIES

• Acid pKa: 15.668267
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.86233
• LogD (pH = 7.4): 0.8623304
• Log P: 0.8623304
• Molar Refractivity: 65.6896 cm^3
• Polarizability: 25.497763 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172 - 174°C
• Hydrophobicity(logP): -0.246

Product Information

• Purity: 95%