3-(2-chlorophenyl)-1-(2-methoxyethyl)-3-{2-[3-(methoxymethyl)piperidin-1-yl]-2-oxoethyl}pyrrolidine-2,5-dione

• ChemBase ID: 341393
• Molecular Formular: C22H29ClN2O5
• Molecular Mass: 436.92906
• Monoisotopic Mass: 436.17649972
• SMILES: C1(C(=O)N(C(=O)C1)CCOC)(CC(=O)N1CC(COC)CCC1)c1c(Cl)cccc1
• Canonical SMILES: COCCN1C(=O)CC(C1=O)(CC(=O)N1CCCC(C1)COC)c1ccccc1Cl
• InChI: InChI=1S/C22H29ClN2O5/c1-29-11-10-25-20(27)13-22(21(25)28,17-7-3-4-8-18(17)23)12-19(26)24-9-5-6-16(14-24)15-30-2/h3-4,7-8,16H,5-6,9-15H2,1-2H3
• InChIKey: QFSZDJJLOPZHEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chlorophenyl)-1-(2-methoxyethyl)-3-{2-[3-(methoxymethyl)piperidin-1-yl]-2-oxoethyl}pyrrolidine-2,5-dione
• IUPAC Traditional name: 3-(2-chlorophenyl)-1-(2-methoxyethyl)-3-{2-[3-(methoxymethyl)piperidin-1-yl]-2-oxoethyl}pyrrolidine-2,5-dione
• Synonyms: 3-(2-chlorophenyl)-1-(2-methoxyethyl)-3-{2-[3-(methoxymethyl)-1-piperidinyl]-2-oxoethyl}-2,5-pyrrolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.540245
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.248158
• LogD (pH = 7.4): 1.2481582
• Log P: 1.2481582
• Molar Refractivity: 113.2736 cm^3
• Polarizability: 44.1499 Å^3
• Polar Surface Area: 76.15 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: 1.39
• LOG S: -3.61
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 6