1-[bis(4-fluorophenyl)methyl]-2-methyl-4-[(2,3,4-trimethoxyphenyl)methyl](2H7)piperazine deuterium

• ChemBase ID: 172371
• Molecular Formular: C28H32F2N2O3
• Molecular Mass: 482.5620864
• Monoisotopic Mass: 482.23809933
• SMILES: c1cc(ccc1C(N1C(CN(CC1)Cc1ccc(c(c1OC)OC)OC)C)c1ccc(cc1)F)F
• Canonical SMILES: COc1c(ccc(c1OC)OC)CN1CCN(C(C1)C)C(c1ccc(cc1)F)c1ccc(cc1)F
• InChI: InChI=1S/C28H32F2N2O3/c1-19-17-31(18-22-9-14-25(33-2)28(35-4)27(22)34-3)15-16-32(19)26(20-5-10-23(29)11-6-20)21-7-12-24(30)13-8-21/h5-14,19,26H,15-18H2,1-4H3
• InChIKey: SYDLHNMYVHUAQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[bis(4-fluorophenyl)methyl]-2-methyl-4-[(2,3,4-trimethoxyphenyl)methyl](^2H₇)piperazine deuterium
• IUPAC Traditional name: 1-[bis(4-fluorophenyl)methyl]-2-methyl-4-[(2,3,4-trimethoxyphenyl)methyl](^2H₇)piperazine deuterium
• Synonyms: 1-[bis(4-fluorophenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-d8 Hydrochloride; KB-2796-d8; Terranas-d8; Lomerizine-d8 Dihydrochloride

Database IDs

• PubChem SID: 164228281
• PubChem CID: 71749829

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.5959737
• LogD (pH = 7.4): 5.194021
• Log P: 5.4994407
• Molar Refractivity: 133.7874 cm^3
• Polarizability: 51.583595 Å^3
• Polar Surface Area: 34.17 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - L469432

A diphenylpiperazine calcium channel blocker. A selective cerebral vasodilator. Antimigraine.

REFERENCES

• Kanazawa, T., et al.: J. Cardiovasc. Pharmacol., 16, 430 (1990)
• Hara, H., et al.: Arch. Int. Pharmacodyn, 304, 206 (1990)
• Danielisova, V., et al.: Neurochem. Res., 19, 1503 (1994)