1-benzyl-4-(4-bromophenyl)piperidine-2,6-dione

• ChemBase ID: 118345
• Molecular Formular: C18H16BrNO2
• Molecular Mass: 358.22914
• Monoisotopic Mass: 357.03644076
• SMILES: N1(C(=O)CC(CC1=O)c1ccc(cc1)Br)Cc1ccccc1
• Canonical SMILES: Brc1ccc(cc1)C1CC(=O)N(C(=O)C1)Cc1ccccc1
• InChI: InChI=1S/C18H16BrNO2/c19-16-8-6-14(7-9-16)15-10-17(21)20(18(22)11-15)12-13-4-2-1-3-5-13/h1-9,15H,10-12H2
• InChIKey: XPJXOLDFVQZBHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-4-(4-bromophenyl)piperidine-2,6-dione
• IUPAC Traditional name: 1-benzyl-4-(4-bromophenyl)piperidine-2,6-dione
• Synonyms: 1-benzyl-4-(4-bromophenyl)piperidine-2,6-dione

Database IDs

• MDL Number: MFCD11987091
• PubChem SID: 162098644
• PubChem CID: 12463520

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.588822
• LogD (pH = 7.4): 3.588822
• Log P: 3.588822
• Molar Refractivity: 88.6581 cm^3
• Polarizability: 34.242744 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.608

Product Information

• Purity: 95+%