2-[2-(2-fluorophenyl)ethyl]-4-[4-(furan-2-ylmethyl)piperazin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 671089
• Molecular Formular: C25H24FN3O3
• Molecular Mass: 433.4747632
• Monoisotopic Mass: 433.18016986
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2occc2)CC1)CCc1c(F)cccc1
• Canonical SMILES: O=C1c2cccc(c2C(=O)N1CCc1ccccc1F)N1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C25H24FN3O3/c26-21-8-2-1-5-18(21)10-11-29-24(30)20-7-3-9-22(23(20)25(29)31)28-14-12-27(13-15-28)17-19-6-4-16-32-19/h1-9,16H,10-15,17H2
• InChIKey: UOAPRZNWGSDGSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2-fluorophenyl)ethyl]-4-[4-(furan-2-ylmethyl)piperazin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-[2-(2-fluorophenyl)ethyl]-4-[4-(furan-2-ylmethyl)piperazin-1-yl]isoindole-1,3-dione
• Synonyms: 2-[2-(2-fluorophenyl)ethyl]-4-[4-(2-furylmethyl)-1-piperazinyl]-1H-isoindole-1,3(2H)-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.150506
• LogD (pH = 7.4): 3.615826
• Log P: 3.8128185
• Molar Refractivity: 121.2777 cm^3
• Polarizability: 44.68495 Å^3
• Polar Surface Area: 57.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.41
• LOG S: -4.22
• Polar Surface Area: 57.0 Å^2
• Rotatable Bonds: 6