3-{2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl}-1-methyl-3-(4-phenylphenyl)pyrrolidine-2,5-dione

• ChemBase ID: 315706
• Molecular Formular: C30H31N3O4
• Molecular Mass: 497.58484
• Monoisotopic Mass: 497.23145649
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N1CCN(c2c(OC)cccc2)CC1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C(=O)CC1(CC(=O)N(C1=O)C)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C30H31N3O4/c1-31-27(34)20-30(29(31)36,24-14-12-23(13-15-24)22-8-4-3-5-9-22)21-28(35)33-18-16-32(17-19-33)25-10-6-7-11-26(25)37-2/h3-15H,16-21H2,1-2H3
• InChIKey: LSBQFTBCMFYOFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.637491
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.4553099
• LogD (pH = 7.4): 3.4555364
• Log P: 3.4555395
• Molar Refractivity: 142.3786 cm^3
• Polarizability: 55.815155 Å^3
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.43
• LOG S: -6.66
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 5