1-(1-benzofuran-2-carbonyl)-4-benzylpiperazine

• ChemBase ID: 179878
• Molecular Formular: C20H20N2O2
• Molecular Mass: 320.385
• Monoisotopic Mass: 320.15247789
• SMILES: c1(C(=O)N2CCN(Cc3ccccc3)CC2)oc2c(c1)cccc2
• Canonical SMILES: O=C(c1cc2c(o1)cccc2)N1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C20H20N2O2/c23-20(19-14-17-8-4-5-9-18(17)24-19)22-12-10-21(11-13-22)15-16-6-2-1-3-7-16/h1-9,14H,10-13,15H2
• InChIKey: SRIJFPBZWUFLFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-benzofuran-2-carbonyl)-4-benzylpiperazine
• IUPAC Traditional name: 1-(1-benzofuran-2-carbonyl)-4-benzylpiperazine
• Synonyms: Befuraline

Database IDs

• CAS Number: 41717-30-0
• PubChem SID: 164235788
• PubChem CID: 68664

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7955071
• LogD (pH = 7.4): 2.8588266
• Log P: 2.9219553
• Molar Refractivity: 94.3111 cm^3
• Polarizability: 37.170662 Å^3
• Polar Surface Area: 36.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Mechanism of Action: Phosphodiesterase inhibitor

Product Information

• Application(s): Antidepressant; Psychostimulant

REFERENCES

• Ger. Pat., 1973, Albert, 2 157 424; CA, 79, 42553u, (synth, pharmacol)
• Komarek, J. et al., Arzneim.-Forsch., 1977, 27, 2066, (pharmacol, tox)
• Boksay, I.J.E. et al., Arzneim.-Forsch., 1979, 29, 193, (synth, pharmacol)
• Martindale, The Extra Pharmacopoeia, 30th edn., Pharmaceutical Press, 1993, 250