2-[2-(2-fluorophenyl)ethyl]-4-{4-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 680479
• Molecular Formular: C29H28FN3O5
• Molecular Mass: 517.5481232
• Monoisotopic Mass: 517.20129923
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2cc3c(c(c2)OC)OCO3)CC1)CCc1c(F)cccc1
• Canonical SMILES: COc1cc(CN2CCN(CC2)c2cccc3c2C(=O)N(C3=O)CCc2ccccc2F)cc2c1OCO2
• InChI: InChI=1S/C29H28FN3O5/c1-36-24-15-19(16-25-27(24)38-18-37-25)17-31-11-13-32(14-12-31)23-8-4-6-21-26(23)29(35)33(28(21)34)10-9-20-5-2-3-7-22(20)30/h2-8,15-16H,9-14,17-18H2,1H3
• InChIKey: FQSOAVQOSYPJIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2-fluorophenyl)ethyl]-4-{4-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-[2-(2-fluorophenyl)ethyl]-4-{4-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl}isoindole-1,3-dione
• Synonyms: 2-[2-(2-fluorophenyl)ethyl]-4-{4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-piperazinyl}-1H-isoindole-1,3(2H)-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 2.917879
• LogD (pH = 7.4): 4.124655
• Log P: 4.218134
• Molar Refractivity: 141.1169 cm^3
• Polarizability: 52.823853 Å^3
• Polar Surface Area: 71.55 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.78
• LOG S: -4.36
• Polar Surface Area: 71.55 Å^2
• Rotatable Bonds: 6