3-(2-chlorophenyl)-1-methyl-3-{2-oxo-2-[3-(pyridine-3-carbonyl)piperidin-1-yl]ethyl}pyrrolidine-2,5-dione

• ChemBase ID: 671816
• Molecular Formular: C24H24ClN3O4
• Molecular Mass: 453.91806
• Monoisotopic Mass: 453.14553394
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N1CC(C(=O)c2cnccc2)CCC1)c1c(Cl)cccc1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1cccnc1)CC1(CC(=O)N(C1=O)C)c1ccccc1Cl
• InChI: InChI=1S/C24H24ClN3O4/c1-27-20(29)12-24(23(27)32,18-8-2-3-9-19(18)25)13-21(30)28-11-5-7-17(15-28)22(31)16-6-4-10-26-14-16/h2-4,6,8-10,14,17H,5,7,11-13,15H2,1H3
• InChIKey: GJWOZAUSHMLFBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chlorophenyl)-1-methyl-3-{2-oxo-2-[3-(pyridine-3-carbonyl)piperidin-1-yl]ethyl}pyrrolidine-2,5-dione
• IUPAC Traditional name: 3-(2-chlorophenyl)-1-methyl-3-{2-oxo-2-[3-(pyridine-3-carbonyl)piperidin-1-yl]ethyl}pyrrolidine-2,5-dione
• Synonyms: 3-(2-chlorophenyl)-1-methyl-3-{2-oxo-2-[3-(3-pyridinylcarbonyl)-1-piperidinyl]ethyl}-2,5-pyrrolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.847578
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.5898433
• LogD (pH = 7.4): 1.5972791
• Log P: 1.5973749
• Molar Refractivity: 118.9235 cm^3
• Polarizability: 45.96674 Å^3
• Polar Surface Area: 87.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.32
• LOG S: -3.86
• Polar Surface Area: 87.65 Å^2
• Rotatable Bonds: 5