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

• ChemBase ID: 340409
• Molecular Formular: C26H21ClFN3O3
• Molecular Mass: 477.9146432
• Monoisotopic Mass: 477.12554745
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(C(=O)c2c(Cl)cccc2)CC1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CN1C(=O)c2c(C1=O)cccc2N1CCN(CC1)C(=O)c1ccccc1Cl
• InChI: InChI=1S/C26H21ClFN3O3/c27-21-9-2-1-7-19(21)24(32)30-13-11-29(12-14-30)22-10-4-8-20-23(22)26(34)31(25(20)33)16-17-5-3-6-18(28)15-17/h1-10,15H,11-14,16H2
• InChIKey: YHRARAHZMBLJOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.42455
• LogD (pH = 7.4): 4.424551
• Log P: 4.424551
• Molar Refractivity: 129.2657 cm^3
• Polarizability: 47.368233 Å^3
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.32
• LOG S: -6.67
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 4