3-(1-benzylpiperidin-4-yl)-3-phenylpiperidine-2,6-dione

• ChemBase ID: 126928
• Molecular Formular: C23H26N2O2
• Molecular Mass: 362.46474
• Monoisotopic Mass: 362.19942808
• SMILES: O=C1NC(=O)CCC1(c1ccccc1)C1CCN(Cc2ccccc2)CC1
• Canonical SMILES: O=C1CCC(C(=O)N1)(C1CCN(CC1)Cc1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H26N2O2/c26-21-11-14-23(22(27)24-21,19-9-5-2-6-10-19)20-12-15-25(16-13-20)17-18-7-3-1-4-8-18/h1-10,20H,11-17H2,(H,24,26,27)
• InChIKey: LQQIVYSCPWCSSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-benzylpiperidin-4-yl)-3-phenylpiperidine-2,6-dione
• IUPAC Traditional name: dexetimide hydrochloride
• Synonyms: Dexetimide

Database IDs

• CAS Number: 21888-98-2
• PubChem SID: 162221254
• PubChem CID: 21847; 30843
• ATC CODE: N04AA08
• CHEMBL: 273974
• Chemspider ID: 28615
• IUPHAR ligand ID: 354
• KEGG ID: D03711
• Unique Ingredient Identifier: 43477QYX3D
• Wikipedia Title: Dexetimide

CALCULATED PROPERTIES

• Acid pKa: 11.689604
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3311092
• LogD (pH = 7.4): 2.024533
• Log P: 3.3830662
• Molar Refractivity: 106.34 cm^3
• Polarizability: 41.53672 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true