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

• ChemBase ID: 254279
• Molecular Formular: C11H19BrN2O2
• Molecular Mass: 291.18476
• Monoisotopic Mass: 290.06298986
• SMILES: N1(C(=O)C(Br)C(C)C)CC(C(=O)N)CCC1
• Canonical SMILES: CC(C(C(=O)N1CCCC(C1)C(=O)N)Br)C
• InChI: InChI=1S/C11H19BrN2O2/c1-7(2)9(12)11(16)14-5-3-4-8(6-14)10(13)15/h7-9H,3-6H2,1-2H3,(H2,13,15)
• InChIKey: UTPHXCPEWDYYKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09942383
• PubChem SID: 164310189
• PubChem CID: 24703166

CALCULATED PROPERTIES

• Acid pKa: 15.649016
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0182377
• LogD (pH = 7.4): 1.0182378
• Log P: 1.0182378
• Molar Refractivity: 65.5356 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

• Hydrophobicity(logP): 1.04

Product Information

• Purity: 95%