2-{4-[(2-chlorophenyl)methyl]-1-[(2-fluoro-4-methoxyphenyl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase ID: 430260
• Molecular Formular: C21H26ClFN2O2
• Molecular Mass: 392.8947432
• Monoisotopic Mass: 392.16668398
• SMILES: N1(Cc2c(cc(cc2)OC)F)C(CN(Cc2c(Cl)cccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1F)OC)Cc1ccccc1Cl
• InChI: InChI=1S/C21H26ClFN2O2/c1-27-19-7-6-17(21(23)12-19)14-25-10-9-24(15-18(25)8-11-26)13-16-4-2-3-5-20(16)22/h2-7,12,18,26H,8-11,13-15H2,1H3
• InChIKey: CIHMLHFRAPXBFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(2-chlorophenyl)methyl]-1-[(2-fluoro-4-methoxyphenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{4-[(2-chlorophenyl)methyl]-1-[(2-fluoro-4-methoxyphenyl)methyl]piperazin-2-yl}ethanol
• Synonyms: 2-[4-(2-chlorobenzyl)-1-(2-fluoro-4-methoxybenzyl)-2-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921743
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6376362
• LogD (pH = 7.4): 3.2180634
• Log P: 3.5049355
• Molar Refractivity: 107.5757 cm^3
• Polarizability: 41.634468 Å^3
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.69
• LOG S: -1.86
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 6