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

• ChemBase ID: 349598
• Molecular Formular: C23H24ClN3O4
• Molecular Mass: 441.90736
• Monoisotopic Mass: 441.14553394
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N1CCN(c2c(O)cccc2)CC1)c1c(Cl)cccc1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccc1O)CC1(CC(=O)N(C1=O)C)c1ccccc1Cl
• InChI: InChI=1S/C23H24ClN3O4/c1-25-20(29)14-23(22(25)31,16-6-2-3-7-17(16)24)15-21(30)27-12-10-26(11-13-27)18-8-4-5-9-19(18)28/h2-9,28H,10-15H2,1H3
• InChIKey: IOEYYMWIBKDEJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.198195
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2661555
• LogD (pH = 7.4): 2.2657726
• Log P: 2.2664647
• Molar Refractivity: 117.5649 cm^3
• Polarizability: 44.8703 Å^3
• Polar Surface Area: 81.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.56
• LOG S: -5.4
• Polar Surface Area: 81.16 Å^2
• Rotatable Bonds: 4