3-{2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl}-3-(2-methoxyphenyl)-1-methylpyrrolidine-2,5-dione

• ChemBase ID: 379940
• Molecular Formular: C24H26ClN3O4
• Molecular Mass: 455.93394
• Monoisotopic Mass: 455.16118401
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N1CCN(c2c(Cl)cccc2)CC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C1(CC(=O)N2CCN(CC2)c2ccccc2Cl)CC(=O)N(C1=O)C
• InChI: InChI=1S/C24H26ClN3O4/c1-26-21(29)15-24(23(26)31,17-7-3-6-10-20(17)32-2)16-22(30)28-13-11-27(12-14-28)19-9-5-4-8-18(19)25/h3-10H,11-16H2,1-2H3
• InChIKey: HUHUYPKLLILOCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl}-3-(2-methoxyphenyl)-1-methylpyrrolidine-2,5-dione
• IUPAC Traditional name: 3-{2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl}-3-(2-methoxyphenyl)-1-methylpyrrolidine-2,5-dione
• Synonyms: 3-{2-[4-(2-chlorophenyl)-1-piperazinyl]-2-oxoethyl}-3-(2-methoxyphenyl)-1-methyl-2,5-pyrrolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.552507
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.4123552
• LogD (pH = 7.4): 2.4123585
• Log P: 2.4123588
• Molar Refractivity: 122.0472 cm^3
• Polarizability: 46.77344 Å^3
• Polar Surface Area: 70.16 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: 2.32
• LOG S: -5.16
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 4