3-{2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl}-3-(2-methylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,5-dione

• ChemBase ID: 323113
• Molecular Formular: C25H30N4O4
• Molecular Mass: 450.5301
• Monoisotopic Mass: 450.22670546
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1CCN(CC1)CCO)c1c(C)cccc1)Cc1ccncc1
• Canonical SMILES: OCCN1CCN(CC1)C(=O)CC1(CC(=O)N(C1=O)Cc1ccncc1)c1ccccc1C
• InChI: InChI=1S/C25H30N4O4/c1-19-4-2-3-5-21(19)25(16-22(31)28-12-10-27(11-13-28)14-15-30)17-23(32)29(24(25)33)18-20-6-8-26-9-7-20/h2-9,30H,10-18H2,1H3
• InChIKey: FSRFXXVSOHVTEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl}-3-(2-methylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,5-dione
• IUPAC Traditional name: 3-{2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl}-3-(2-methylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,5-dione
• Synonyms: 3-{2-[4-(2-hydroxyethyl)-1-piperazinyl]-2-oxoethyl}-3-(2-methylphenyl)-1-(4-pyridinylmethyl)-2,5-pyrrolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.592627
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.1004698
• LogD (pH = 7.4): 0.28842494
• Log P: 0.40498513
• Molar Refractivity: 124.0699 cm^3
• Polarizability: 47.915142 Å^3
• Polar Surface Area: 94.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.35
• LOG S: -2.45
• Polar Surface Area: 94.05 Å^2
• Rotatable Bonds: 7