bis(diphenylmethyl)(2H8)piperazine

• ChemBase ID: 162170
• Molecular Formular: C30H30N2
• Molecular Mass: 418.5726
• Monoisotopic Mass: 418.24089897
• SMILES: C1N(CCN(C1)C(c1ccccc1)c1ccccc1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)C(c1ccccc1)N1CCN(CC1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C30H30N2/c1-5-13-25(14-6-1)29(26-15-7-2-8-16-26)31-21-23-32(24-22-31)30(27-17-9-3-10-18-27)28-19-11-4-12-20-28/h1-20,29-30H,21-24H2
• InChIKey: FLOADUFBZDDTPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(diphenylmethyl)(^2H₈)piperazine
• IUPAC Traditional name: bis(diphenylmethyl)(^2H₈)piperazine
• Synonyms: 1,4-Bis(diphenylmethyl)piperazine-d8 Hydrochloride; 1,4-Bis(benzhydryl)piperazine-d8 Dihydrochloride

Database IDs

• PubChem SID: 162256305
• PubChem CID: 71314027

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.214043
• LogD (pH = 7.4): 5.9729524
• Log P: 7.0547156
• Molar Refractivity: 133.829 cm^3
• Polarizability: 52.67612 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - B408502

Labelled Cinnarizine (C465300) impurity.

REFERENCES

• Zhang, H., et al.: Biochemistry, 43, 8290 (2004)
• Pandey, A., et al.: J. Pharm. Biomed. Anal., 20, 203 (2004)
• Andrews, S., et al.: J. Med. Chem., 53, 916 (2004)