1-[(4-chlorophenyl)(phenyl)methyl]-4-[(3-methylphenyl)methyl](2H8)piperazine

• ChemBase ID: 172572
• Molecular Formular: C25H27ClN2
• Molecular Mass: 390.94828
• Monoisotopic Mass: 390.18627655
• SMILES: c1c(ccc(c1)C(N1CCN(CC1)Cc1cccc(c1)C)c1ccccc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C(c1ccccc1)N1CCN(CC1)Cc1cccc(c1)C
• InChI: InChI=1S/C25H27ClN2/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
• InChIKey: OCJYIGYOJCODJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-chlorophenyl)(phenyl)methyl]-4-[(3-methylphenyl)methyl](^2H₈)piperazine
• IUPAC Traditional name: 1-[(4-chlorophenyl)(phenyl)methyl]-4-[(3-methylphenyl)methyl](^2H₈)piperazine
• Synonyms: 1-[(4-Chlorophenyl)phenylmethyl]-4-[(3-methylphenyl)methyl](piperazine-d8) DiHydrochloride; UCB-5062-d8; Ancolan-d8; Antivert-d8; Bonamine-d8; Bonine-d8; Calmonal-d8; Permesin-d8; Postafen-d8; Meclizine-d8 Dihydrochloride

Database IDs

• PubChem SID: 164228482
• PubChem CID: 57369287

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: 46.576523 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: White Solid
• Melting Point: 199-202°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - M202702

Labelled Meclizine. Antiemetic.

REFERENCES

• Cohen, B., et al.: Arch. Neurol., 27, 129 (1972)