4-{4-[(3-ethoxy-2-hydroxyphenyl)methyl]piperazin-1-yl}-2-{[4-(trifluoromethyl)phenyl]methyl}-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 452544
• Molecular Formular: C29H28F3N3O4
• Molecular Mass: 539.5455296
• Monoisotopic Mass: 539.20319105
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2c(c(OCC)ccc2)O)CC1)Cc1ccc(C(F)(F)F)cc1
• Canonical SMILES: CCOc1cccc(c1O)CN1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C29H28F3N3O4/c1-2-39-24-8-3-5-20(26(24)36)18-33-13-15-34(16-14-33)23-7-4-6-22-25(23)28(38)35(27(22)37)17-19-9-11-21(12-10-19)29(30,31)32/h3-12,36H,2,13-18H2,1H3
• InChIKey: AIXZLECBALPQQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[(3-ethoxy-2-hydroxyphenyl)methyl]piperazin-1-yl}-2-{[4-(trifluoromethyl)phenyl]methyl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 4-{4-[(3-ethoxy-2-hydroxyphenyl)methyl]piperazin-1-yl}-2-{[4-(trifluoromethyl)phenyl]methyl}isoindole-1,3-dione
• Synonyms: 4-[4-(3-ethoxy-2-hydroxybenzyl)-1-piperazinyl]-2-[4-(trifluoromethyl)benzyl]-1H-isoindole-1,3(2H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.227532
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.7482712
• LogD (pH = 7.4): 4.4801574
• Log P: 4.8298206
• Molar Refractivity: 143.0818 cm^3
• Polarizability: 52.3037 Å^3
• Polar Surface Area: 73.32 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 5.36
• LOG S: -6.52
• Polar Surface Area: 73.32 Å^2
• Rotatable Bonds: 5