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

• ChemBase ID: 652450
• Molecular Formular: C25H24FN3O2S
• Molecular Mass: 449.5403632
• Monoisotopic Mass: 449.15732624
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2cscc2)CC1)CCc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CCN1C(=O)c2c(C1=O)c(ccc2)N1CCN(CC1)Cc1cscc1
• InChI: InChI=1S/C25H24FN3O2S/c26-20-4-1-3-18(15-20)7-9-29-24(30)21-5-2-6-22(23(21)25(29)31)28-12-10-27(11-13-28)16-19-8-14-32-17-19/h1-6,8,14-15,17H,7,9-13,16H2
• InChIKey: OOUKBLHHOOOVOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6114917
• LogD (pH = 7.4): 4.2179728
• Log P: 4.533014
• Molar Refractivity: 125.9926 cm^3
• Polarizability: 46.465523 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: 4.88
• LOG S: -5.32
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 6