4-(4-benzylpiperazin-1-yl)-2-[(2-chlorophenyl)methyl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 661503
• Molecular Formular: C26H24ClN3O2
• Molecular Mass: 445.94066
• Monoisotopic Mass: 445.1557047
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2ccccc2)CC1)Cc1c(Cl)cccc1
• Canonical SMILES: O=C1c2c(cccc2C(=O)N1Cc1ccccc1Cl)N1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C26H24ClN3O2/c27-22-11-5-4-9-20(22)18-30-25(31)21-10-6-12-23(24(21)26(30)32)29-15-13-28(14-16-29)17-19-7-2-1-3-8-19/h1-12H,13-18H2
• InChIKey: ZVFZCLQAGROYNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-benzylpiperazin-1-yl)-2-[(2-chlorophenyl)methyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 4-(4-benzylpiperazin-1-yl)-2-[(2-chlorophenyl)methyl]isoindole-1,3-dione
• Synonyms: 4-(4-benzyl-1-piperazinyl)-2-(2-chlorobenzyl)-1H-isoindole-1,3(2H)-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.680255
• LogD (pH = 7.4): 4.403182
• Log P: 4.9252534
• Molar Refractivity: 128.7202 cm^3
• Polarizability: 48.161606 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 5.47
• LOG S: -4.82
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 5