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

• ChemBase ID: 103173
• Molecular Formular: C23H27ClN2O2
• Molecular Mass: 398.92568
• Monoisotopic Mass: 398.17610579
• SMILES: Cl.O=C1CCC(C2CCN(CC2)Cc2ccccc2)(C(=O)N1)c1ccccc1
• Canonical SMILES: O=C1CCC(C(=O)N1)(C1CCN(CC1)Cc1ccccc1)c1ccccc1.Cl
• InChI: InChI=1S/C23H26N2O2.ClH/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);1H
• InChIKey: XSOOSXRNMDUWEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-benzylpiperidin-4-yl)-3-phenylpiperidine-2,6-dione hydrochloride
• IUPAC Traditional name: dexetimide hydrochloride hydrochloride
• Synonyms: 3-phenyl-1'-(phenylmethyl)-[3,4'-bipiperidine]-2,6,-dione hydrochloride; R 16470 hydrochloride; (+)-DEXETIMIDE HYDROCHLORIDE

Database IDs

• EC Number: 244-633-2
• PubChem SID: 162090326
• PubChem CID: 21846

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

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)

DETAILS

MP Biomedicals - 02150820

Hydrochloride

REFERENCES

• Spek, et al., Nature , 232 : 575 (1971).
• De Smedt, et al., J. Clin. Pharmacol. , 10 : 207 (1970).