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

• ChemBase ID: 576747
• Molecular Formular: C25H28F3N3O2
• Molecular Mass: 459.5039296
• Monoisotopic Mass: 459.21336181
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(CC(C)(C)C)CC1)Cc1ccc(C(F)(F)F)cc1
• Canonical SMILES: O=C1N(Cc2ccc(cc2)C(F)(F)F)C(=O)c2c1c(ccc2)N1CCN(CC1)CC(C)(C)C
• InChI: InChI=1S/C25H28F3N3O2/c1-24(2,3)16-29-11-13-30(14-12-29)20-6-4-5-19-21(20)23(33)31(22(19)32)15-17-7-9-18(10-8-17)25(26,27)28/h4-10H,11-16H2,1-3H3
• InChIKey: LEYVXOBTINIDMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.455681
• LogD (pH = 7.4): 4.2298117
• Log P: 5.096888
• Molar Refractivity: 123.4188 cm^3
• Polarizability: 45.079952 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 5.73
• LOG S: -5.64
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 5