3-{2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl}-3-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,5-dione

• ChemBase ID: 421440
• Molecular Formular: C27H30FN3O5
• Molecular Mass: 495.5426032
• Monoisotopic Mass: 495.2169493
• SMILES: C1(C(=O)N(C(=O)C1)CCOC)(CC(=O)N1CCN(c2ccc(C(=O)C)cc2)CC1)c1c(F)cccc1
• Canonical SMILES: COCCN1C(=O)CC(C1=O)(CC(=O)N1CCN(CC1)c1ccc(cc1)C(=O)C)c1ccccc1F
• InChI: InChI=1S/C27H30FN3O5/c1-19(32)20-7-9-21(10-8-20)29-11-13-30(14-12-29)24(33)17-27(22-5-3-4-6-23(22)28)18-25(34)31(26(27)35)15-16-36-2/h3-10H,11-18H2,1-2H3
• InChIKey: DEOMBJMSPQBVAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl}-3-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,5-dione
• IUPAC Traditional name: 3-{2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl}-3-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,5-dione
• Synonyms: 3-{2-[4-(4-acetylphenyl)-1-piperazinyl]-2-oxoethyl}-3-(2-fluorophenyl)-1-(2-methoxyethyl)-2,5-pyrrolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.558325
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.6192575
• LogD (pH = 7.4): 1.619358
• Log P: 1.6193593
• Molar Refractivity: 132.4419 cm^3
• Polarizability: 50.182465 Å^3
• Polar Surface Area: 87.23 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.6
• LOG S: -4.55
• Polar Surface Area: 87.23 Å^2
• Rotatable Bonds: 7