1-[(4-tert-butylphenyl)methyl]-4-[(4-chlorophenyl)(phenyl)methyl]piperazine dihydrochloride

• ChemBase ID: 312974
• Molecular Formular: C28H35Cl3N2
• Molecular Mass: 505.9499
• Monoisotopic Mass: 504.18658217
• SMILES: C1CN(CCN1Cc1ccc(cc1)C(C)(C)C)C(c1ccc(cc1)Cl)c1ccccc1.Cl.Cl
• Canonical SMILES: Clc1ccc(cc1)C(c1ccccc1)N1CCN(CC1)Cc1ccc(cc1)C(C)(C)C.Cl.Cl
• InChI: InChI=1S/C28H33ClN2.2ClH/c1-28(2,3)25-13-9-22(10-14-25)21-30-17-19-31(20-18-30)27(23-7-5-4-6-8-23)24-11-15-26(29)16-12-24;;/h4-16,27H,17-21H2,1-3H3;2*1H
• InChIKey: SDBHDSZKNVDKNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-tert-butylphenyl)methyl]-4-[(4-chlorophenyl)(phenyl)methyl]piperazine dihydrochloride
• IUPAC Traditional name: buclizine dihydrochloride
• Synonyms: Buclizine HCl

Database IDs

• CAS Number: 129-74-8

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.9219527
• LogD (pH = 7.4): 6.6895
• Log P: 7.4195766
• Molar Refractivity: 133.0169 cm^3
• Polarizability: 52.113827 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Pharmacology Properties

• Target: Histamine Recepto

Product Information

• Salt Data: HCl