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

• ChemBase ID: 758784
• Molecular Formular: C26H32FN3O2
• Molecular Mass: 437.5495832
• Monoisotopic Mass: 437.2478555
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(CC1)CC(CC)CC)CCc1cc(F)ccc1
• Canonical SMILES: CCC(CN1CCN(CC1)c1cccc2c1C(=O)N(C2=O)CCc1cccc(c1)F)CC
• InChI: InChI=1S/C26H32FN3O2/c1-3-19(4-2)18-28-13-15-29(16-14-28)23-10-6-9-22-24(23)26(32)30(25(22)31)12-11-20-7-5-8-21(27)17-20/h5-10,17,19H,3-4,11-16,18H2,1-2H3
• InChIKey: LWUWWPRVPANDTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1293564
• LogD (pH = 7.4): 3.8317778
• Log P: 5.161539
• Molar Refractivity: 127.2204 cm^3
• Polarizability: 47.40961 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 5.98
• LOG S: -5.36
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 6