2-(2H-1,3-benzodioxol-5-ylmethyl)-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 489890
• Molecular Formular: C25H23N3O4S
• Molecular Mass: 461.53282
• Monoisotopic Mass: 461.14092723
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2sccc2)CC1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: O=C1c2c(cccc2C(=O)N1Cc1ccc2c(c1)OCO2)N1CCN(CC1)Cc1cccs1
• InChI: InChI=1S/C25H23N3O4S/c29-24-19-4-1-5-20(27-10-8-26(9-11-27)15-18-3-2-12-33-18)23(19)25(30)28(24)14-17-6-7-21-22(13-17)32-16-31-21/h1-7,12-13H,8-11,14-16H2
• InChIKey: WZEADNGOFFJKMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-ylmethyl)-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-ylmethyl)-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]isoindole-1,3-dione
• Synonyms: 2-(1,3-benzodioxol-5-ylmethyl)-4-[4-(2-thienylmethyl)-1-piperazinyl]-1H-isoindole-1,3(2H)-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.7098457
• LogD (pH = 7.4): 3.4047618
• Log P: 3.8573236
• Molar Refractivity: 126.5722 cm^3
• Polarizability: 47.443825 Å^3
• Polar Surface Area: 62.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.97
• LOG S: -3.64
• Polar Surface Area: 62.32 Å^2
• Rotatable Bonds: 5