1-(3-chloro-4-methylphenyl)-4-{6-[4-(2-methylbutan-2-yl)phenoxy]hexyl}piperazine hydrochloride

• ChemBase ID: 111394
• Molecular Formular: C28H42Cl2N2O
• Molecular Mass: 493.55188
• Monoisotopic Mass: 492.26741933
• SMILES: Cl.CCC(C)(C)c1ccc(OCCCCCCN2CCN(CC2)c2ccc(C)c(Cl)c2)cc1
• Canonical SMILES: CCC(c1ccc(cc1)OCCCCCCN1CCN(CC1)c1ccc(c(c1)Cl)C)(C)C.Cl
• InChI: InChI=1S/C28H41ClN2O.ClH/c1-5-28(3,4)24-11-14-26(15-12-24)32-21-9-7-6-8-16-30-17-19-31(20-18-30)25-13-10-23(2)27(29)22-25;/h10-15,22H,5-9,16-21H2,1-4H3;1H
• InChIKey: GWLHCTMTLJQQKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chloro-4-methylphenyl)-4-{6-[4-(2-methylbutan-2-yl)phenoxy]hexyl}piperazine hydrochloride
• IUPAC Traditional name: 1-(3-chloro-4-methylphenyl)-4-{6-[4-(2-methylbutan-2-yl)phenoxy]hexyl}piperazine hydrochloride
• Synonyms: 1-(m-TOLYL)PIPERAZINE DIHYDROCHLORIDE

Database IDs

• CAS Number: 3845-22-5
• PubChem SID: 162103253
• PubChem CID: 19704

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.277181
• LogD (pH = 7.4): 7.0297623
• Log P: 8.146009
• Molar Refractivity: 138.9138 cm^3
• Polarizability: 53.735294 Å^3
• Polar Surface Area: 15.71 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05219003

MP Biomedicals Rare Chemical collection