4-{4-[(2-methylphenyl)methyl]piperazin-1-yl}-2-(1,3-thiazol-2-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 601192
• Molecular Formular: C24H24N4O2S
• Molecular Mass: 432.53796
• Monoisotopic Mass: 432.16199703
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2c(C)cccc2)CC1)Cc1nccs1
• Canonical SMILES: O=C1c2c(cccc2C(=O)N1Cc1nccs1)N1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C24H24N4O2S/c1-17-5-2-3-6-18(17)15-26-10-12-27(13-11-26)20-8-4-7-19-22(20)24(30)28(23(19)29)16-21-25-9-14-31-21/h2-9,14H,10-13,15-16H2,1H3
• InChIKey: GJQPPCUVDNSTDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[(2-methylphenyl)methyl]piperazin-1-yl}-2-(1,3-thiazol-2-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 4-{4-[(2-methylphenyl)methyl]piperazin-1-yl}-2-(1,3-thiazol-2-ylmethyl)isoindole-1,3-dione
• Synonyms: 4-[4-(2-methylbenzyl)-1-piperazinyl]-2-(1,3-thiazol-2-ylmethyl)-1H-isoindole-1,3(2H)-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.1025609
• LogD (pH = 7.4): 2.8665154
• Log P: 3.5665894
• Molar Refractivity: 123.492 cm^3
• Polarizability: 45.84551 Å^3
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.55
• LOG S: -4.05
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 5