2-[2-oxo-2-(piperidin-1-yl)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 76632
• Molecular Formular: C15H16N2O3
• Molecular Mass: 272.29914
• Monoisotopic Mass: 272.11609238
• SMILES: N1(C(=O)c2ccccc2C1=O)CC(=O)N1CCCCC1
• Canonical SMILES: O=C(N1CCCCC1)CN1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C15H16N2O3/c18-13(16-8-4-1-5-9-16)10-17-14(19)11-6-2-3-7-12(11)15(17)20/h2-3,6-7H,1,4-5,8-10H2
• InChIKey: VANKOLSJDZFGGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-oxo-2-(piperidin-1-yl)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-[2-oxo-2-(piperidin-1-yl)ethyl]isoindole-1,3-dione
• Synonyms: 2-(2-Oxo-2-piperidin-1-ylethyl)-1H-isoindole-1,3(2H)-dione; N-(2-Oxo-2-piperidin-1-ylethyl)phthalimide

Database IDs

• MDL Number: MFCD00422120
• PubChem SID: 162041536
• PubChem CID: 722750

CALCULATED PROPERTIES

• Acid pKa: 15.157241
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.88585806
• LogD (pH = 7.4): 0.88585806
• Log P: 0.88585806
• Molar Refractivity: 74.0537 cm^3
• Polarizability: 27.537457 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant