3-ethyl-3-(pyridin-4-yl)piperidine-2,6-dione

• ChemBase ID: 129300
• Molecular Formular: C12H14N2O2
• Molecular Mass: 218.25176
• Monoisotopic Mass: 218.1055277
• SMILES: O=C1NC(=O)CCC1(c1ccncc1)CC
• Canonical SMILES: CCC1(CCC(=O)NC1=O)c1ccncc1
• InChI: InChI=1S/C12H14N2O2/c1-2-12(9-4-7-13-8-5-9)6-3-10(15)14-11(12)16/h4-5,7-8H,2-3,6H2,1H3,(H,14,15,16)
• InChIKey: QXKJWHWUDVQATH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-3-(pyridin-4-yl)piperidine-2,6-dione
• IUPAC Traditional name: rogletimide
• Synonyms: Rogletimide

Database IDs

• CAS Number: 121840-95-7
• PubChem SID: 162223594
• PubChem CID: 56487
• Chemspider ID: 50963
• Unique Ingredient Identifier: 14P4QR28QF
• Wikipedia Title: Rogletimide

CALCULATED PROPERTIES

• Acid pKa: 11.691978
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.80050814
• LogD (pH = 7.4): 0.9091445
• Log P: 0.9107979
• Molar Refractivity: 58.497 cm^3
• Polarizability: 22.879267 Å^3
• Polar Surface Area: 59.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true