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

• ChemBase ID: 489211
• Molecular Formular: C25H26F3N3O2
• Molecular Mass: 457.4880496
• Monoisotopic Mass: 457.19771175
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(C/C(=C/C)/C)CC1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: C/C=C(/CN1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1cccc(c1)C(F)(F)F)\C
• InChI: InChI=1S/C25H26F3N3O2/c1-3-17(2)15-29-10-12-30(13-11-29)21-9-5-8-20-22(21)24(33)31(23(20)32)16-18-6-4-7-19(14-18)25(26,27)28/h3-9,14H,10-13,15-16H2,1-2H3/b17-3+
• InChIKey: GHDOGYYEDYETRS-IJUHEHPCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7468054
• LogD (pH = 7.4): 4.4220037
• Log P: 4.83583
• Molar Refractivity: 124.3947 cm^3
• Polarizability: 44.831093 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 5.58
• LOG S: -5.77
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 5