N-[4-({4-[(3,4-difluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}methyl)phenyl]acetamide

• ChemBase ID: 422189
• Molecular Formular: C22H27F2N3O2
• Molecular Mass: 403.4654864
• Monoisotopic Mass: 403.20713356
• SMILES: N1(C(CN(Cc2ccc(NC(=O)C)cc2)CC1)CCO)Cc1cc(c(cc1)F)F
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)F)F)Cc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C22H27F2N3O2/c1-16(29)25-19-5-2-17(3-6-19)13-26-9-10-27(20(15-26)8-11-28)14-18-4-7-21(23)22(24)12-18/h2-7,12,20,28H,8-11,13-15H2,1H3,(H,25,29)
• InChIKey: RQJLKORDBQSUTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-({4-[(3,4-difluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}methyl)phenyl]acetamide
• IUPAC Traditional name: N-[4-({4-[(3,4-difluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}methyl)phenyl]acetamide
• Synonyms: N-(4-{[4-(3,4-difluorobenzyl)-3-(2-hydroxyethyl)-1-piperazinyl]methyl}phenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.343455
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.0714205
• LogD (pH = 7.4): 1.8210484
• Log P: 2.4389744
• Molar Refractivity: 111.3871 cm^3
• Polarizability: 41.800907 Å^3
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.01
• LOG S: -2.3
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 7