dihydrogen 1-[(4-chlorophenyl)(phenyl)methyl]-4-[(3-methylphenyl)methyl]piperazine dichloride

• ChemBase ID: 287319
• Molecular Formular: C25H27Cl3N2--
• Molecular Mass: 461.85428
• Monoisotopic Mass: 460.12398191
• SMILES: c1c(C(N2CCN(CC2)Cc2cccc(c2)C)c2ccccc2)ccc(c1)Cl.[Cl-].[Cl-]
• Canonical SMILES: Clc1ccc(cc1)C(c1ccccc1)N1CCN(CC1)Cc1cccc(c1)C.[Cl-].[Cl-]
• InChI: InChI=1S/C25H27ClN2.2ClH/c1-20-6-5-7-21(18-20)19-27-14-16-28(17-15-27)25(22-8-3-2-4-9-22)23-10-12-24(26)13-11-23;;/h2-13,18,25H,14-17,19H2,1H3;2*1H/p-2
• InChIKey: VCTHNOIYJIXQLV-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: dihydrogen 1-[(4-chlorophenyl)(phenyl)methyl]-4-[(3-methylphenyl)methyl]piperazine dichloride
• IUPAC Traditional name: dihydrogen meclizine dichloride
• Synonyms: 1-((4-Chlorophenyl)(phenyl)methyl)-4-(3-methylbenzyl)piperazine dihydrochloride

Database IDs

• CAS Number: 1104-22-9
• MDL Number: MFCD00058199
• PubChem SID: 180672850
• PubChem CID: 51358256

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7845445
• LogD (pH = 7.4): 5.558482
• Log P: 6.3879414
• Molar Refractivity: 119.3922 cm^3
• Polarizability: 46.576492 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%