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

• ChemBase ID: 321272
• Molecular Formular: C29H26FN3O5
• Molecular Mass: 515.5322432
• Monoisotopic Mass: 515.18564917
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(C(=O)CCc2cc3c(OCO3)cc2)CC1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CN1C(=O)c2c(C1=O)c(ccc2)N1CCN(CC1)C(=O)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C29H26FN3O5/c30-21-4-1-3-20(15-21)17-33-28(35)22-5-2-6-23(27(22)29(33)36)31-11-13-32(14-12-31)26(34)10-8-19-7-9-24-25(16-19)38-18-37-24/h1-7,9,15-16H,8,10-14,17-18H2
• InChIKey: XHGOLJYIAQCQRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.8684728
• LogD (pH = 7.4): 3.8684738
• Log P: 3.8684738
• Molar Refractivity: 138.8802 cm^3
• Polarizability: 51.847786 Å^3
• Polar Surface Area: 79.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.38
• LOG S: -5.35
• Polar Surface Area: 79.39 Å^2
• Rotatable Bonds: 6