2-{4-[(4-ethylphenyl)methyl]-1-[(2-fluorophenyl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase ID: 452959
• Molecular Formular: C22H29FN2O
• Molecular Mass: 356.4768632
• Monoisotopic Mass: 356.22639178
• SMILES: N1(Cc2c(F)cccc2)C(CN(Cc2ccc(cc2)CC)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1F)Cc1ccc(cc1)CC
• InChI: InChI=1S/C22H29FN2O/c1-2-18-7-9-19(10-8-18)15-24-12-13-25(21(17-24)11-14-26)16-20-5-3-4-6-22(20)23/h3-10,21,26H,2,11-17H2,1H3
• InChIKey: NTUPEDYFZDSVLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(4-ethylphenyl)methyl]-1-[(2-fluorophenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{4-[(4-ethylphenyl)methyl]-1-[(2-fluorophenyl)methyl]piperazin-2-yl}ethanol
• Synonyms: 2-[4-(4-ethylbenzyl)-1-(2-fluorobenzyl)-2-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 15.921743
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4577122
• LogD (pH = 7.4): 3.2299478
• Log P: 4.016552
• Molar Refractivity: 105.9499 cm^3
• Polarizability: 40.855007 Å^3
• Polar Surface Area: 26.71 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 1
• Log P: 4.95
• LOG S: -1.73
• Polar Surface Area: 26.71 Å^2