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

• ChemBase ID: 408776
• Molecular Formular: C28H28ClN3O4
• Molecular Mass: 505.99262
• Monoisotopic Mass: 505.17683407
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2cc(c(cc2)OC)OC)CC1)Cc1ccc(Cl)cc1
• Canonical SMILES: COc1cc(ccc1OC)CN1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C28H28ClN3O4/c1-35-24-11-8-20(16-25(24)36-2)17-30-12-14-31(15-13-30)23-5-3-4-22-26(23)28(34)32(27(22)33)18-19-6-9-21(29)10-7-19/h3-11,16H,12-15,17-18H2,1-2H3
• InChIKey: WGXNHBJHTMREFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.0307016
• LogD (pH = 7.4): 4.442421
• Log P: 4.609911
• Molar Refractivity: 141.6466 cm^3
• Polarizability: 53.207233 Å^3
• Polar Surface Area: 62.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 5.13
• LOG S: -4.86
• Polar Surface Area: 62.32 Å^2
• Rotatable Bonds: 5