3-(2-chlorophenyl)-1-[2-(dimethylamino)ethyl]-3-{2-oxo-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethyl}pyrrolidine-2,5-dione

• ChemBase ID: 480153
• Molecular Formular: C26H32ClN5O3
• Molecular Mass: 498.01698
• Monoisotopic Mass: 497.21936759
• SMILES: C1(C(=O)N(C(=O)C1)CCN(C)C)(CC(=O)N1CCN(Cc2ccncc2)CC1)c1c(Cl)cccc1
• Canonical SMILES: CN(CCN1C(=O)CC(C1=O)(CC(=O)N1CCN(CC1)Cc1ccncc1)c1ccccc1Cl)C
• InChI: InChI=1S/C26H32ClN5O3/c1-29(2)11-16-32-24(34)18-26(25(32)35,21-5-3-4-6-22(21)27)17-23(33)31-14-12-30(13-15-31)19-20-7-9-28-10-8-20/h3-10H,11-19H2,1-2H3
• InChIKey: JLCHKNITHHDMJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.548922
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -2.762627
• LogD (pH = 7.4): 4.8426492E-4
• Log P: 1.204355
• Molar Refractivity: 135.5603 cm^3
• Polarizability: 52.60985 Å^3
• Polar Surface Area: 77.06 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.6
• LOG S: -1.64
• Polar Surface Area: 77.06 Å^2
• Rotatable Bonds: 7