2-{1-oxo-1-[2-(pyridin-3-yl)piperidin-1-yl]propan-2-yl}-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 195162
• Molecular Formular: C21H21N3O3
• Molecular Mass: 363.40974
• Monoisotopic Mass: 363.15829155
• SMILES: N1(C(=O)c2c(C1=O)cccc2)C(C(=O)N1C(c2cnccc2)CCCC1)C
• Canonical SMILES: O=C(N1CCCCC1c1cccnc1)C(N1C(=O)c2c(C1=O)cccc2)C
• InChI: InChI=1S/C21H21N3O3/c1-14(24-20(26)16-8-2-3-9-17(16)21(24)27)19(25)23-12-5-4-10-18(23)15-7-6-11-22-13-15/h2-3,6-9,11,13-14,18H,4-5,10,12H2,1H3
• InChIKey: JIEJEKKOQMDFAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-oxo-1-[2-(pyridin-3-yl)piperidin-1-yl]propan-2-yl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-{1-oxo-1-[2-(pyridin-3-yl)piperidin-1-yl]propan-2-yl}isoindole-1,3-dione

Database IDs

• PubChem SID: 164251072
• PubChem CID: 3822312

CALCULATED PROPERTIES

• Acid pKa: 16.216644
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9525939
• LogD (pH = 7.4): 2.020237
• Log P: 2.0211902
• Molar Refractivity: 100.6735 cm^3
• Polarizability: 38.045746 Å^3
• Polar Surface Area: 70.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds