methyl 2-(2-{4-[(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}ethoxy)acetate

• ChemBase ID: 163883
• Molecular Formular: C22H27ClN2O3
• Molecular Mass: 402.91438
• Monoisotopic Mass: 402.17102041
• SMILES: c1c(ccc(c1)C(N1CCN(CC1)CCOCC(=O)OC)c1ccccc1)Cl
• Canonical SMILES: COC(=O)COCCN1CCN(CC1)C(c1ccc(cc1)Cl)c1ccccc1
• InChI: InChI=1S/C22H27ClN2O3/c1-27-21(26)17-28-16-15-24-11-13-25(14-12-24)22(18-5-3-2-4-6-18)19-7-9-20(23)10-8-19/h2-10,22H,11-17H2,1H3
• InChIKey: BYCHNMFDSQCCDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(2-{4-[(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}ethoxy)acetate
• IUPAC Traditional name: methyl 2-(2-{4-[(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}ethoxy)acetate
• Synonyms: Methyl 2-[2-[4-[(4-Chlorophenyl)phenylmethyl]-1-piperazinyl]ethoxy]acetate; [2-[4-[(4-Chlorophenyl)phenylmethyl]-1-piperazinyl]ethoxy]-Acetic Acid Methyl Ester; Cetirizine Methyl Ester

Database IDs

• CAS Number: 83881-46-3
• PubChem SID: 162258018
• PubChem CID: 608480

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5354762
• LogD (pH = 7.4): 3.243914
• Log P: 3.726949
• Molar Refractivity: 111.6356 cm^3
• Polarizability: 43.97248 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Pale Yellow Oil

Safety Information

• Storage Condition: Refrigerator