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

• ChemBase ID: 596914
• Molecular Formular: C24H27FN4O4
• Molecular Mass: 454.4939832
• Monoisotopic Mass: 454.20163358
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1CCN(CC1)CCO)c1cc(F)ccc1)Cc1cnccc1
• Canonical SMILES: OCCN1CCN(CC1)C(=O)CC1(CC(=O)N(C1=O)Cc1cccnc1)c1cccc(c1)F
• InChI: InChI=1S/C24H27FN4O4/c25-20-5-1-4-19(13-20)24(14-21(31)28-9-7-27(8-10-28)11-12-30)15-22(32)29(23(24)33)17-18-3-2-6-26-16-18/h1-6,13,16,30H,7-12,14-15,17H2
• InChIKey: LUAHTBBUQDXOCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.592631
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.4335175
• LogD (pH = 7.4): -0.08167953
• Log P: 0.034265667
• Molar Refractivity: 119.2451 cm^3
• Polarizability: 45.858658 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: 1.12
• LOG S: -3.02
• Polar Surface Area: 94.05 Å^2
• Rotatable Bonds: 7