2-[(2-chlorophenyl)methyl]-4-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 373231
• Molecular Formular: C28H26ClN3O2
• Molecular Mass: 471.97794
• Monoisotopic Mass: 471.17135477
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(CC1)C/C=C/c1ccccc1)Cc1c(Cl)cccc1
• Canonical SMILES: O=C1c2c(cccc2C(=O)N1Cc1ccccc1Cl)N1CCN(CC1)C/C=C/c1ccccc1
• InChI: InChI=1S/C28H26ClN3O2/c29-24-13-5-4-11-22(24)20-32-27(33)23-12-6-14-25(26(23)28(32)34)31-18-16-30(17-19-31)15-7-10-21-8-2-1-3-9-21/h1-14H,15-20H2/b10-7+
• InChIKey: SNNXBLCSOFHWNA-JXMROGBWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-chlorophenyl)methyl]-4-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-[(2-chlorophenyl)methyl]-4-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}isoindole-1,3-dione
• Synonyms: 2-(2-chlorobenzyl)-4-{4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}-1H-isoindole-1,3(2H)-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.756533
• LogD (pH = 7.4): 5.2902637
• Log P: 5.535169
• Molar Refractivity: 139.0388 cm^3
• Polarizability: 51.680264 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 5.89
• LOG S: -5.89
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 6