3-{2-[3-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-oxoethyl}-3-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,5-dione

• ChemBase ID: 370076
• Molecular Formular: C27H29FN4O4
• Molecular Mass: 492.5419632
• Monoisotopic Mass: 492.21728365
• SMILES: C1(C(=O)N(C(=O)C1)CCOC)(CC(=O)N1CC(c2nc3c([nH]2)cccc3)CCC1)c1c(F)cccc1
• Canonical SMILES: COCCN1C(=O)CC(C1=O)(CC(=O)N1CCCC(C1)c1nc2c([nH]1)cccc2)c1ccccc1F
• InChI: InChI=1S/C27H29FN4O4/c1-36-14-13-32-24(34)16-27(26(32)35,19-8-2-3-9-20(19)28)15-23(33)31-12-6-7-18(17-31)25-29-21-10-4-5-11-22(21)30-25/h2-5,8-11,18H,6-7,12-17H2,1H3,(H,29,30)
• InChIKey: PYPCMYYUHRVYLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.7275305
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9598247
• LogD (pH = 7.4): 2.1551576
• Log P: 2.1584044
• Molar Refractivity: 130.4839 cm^3
• Polarizability: 51.414238 Å^3
• Polar Surface Area: 95.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.46
• LOG S: -6.36
• Polar Surface Area: 95.6 Å^2
• Rotatable Bonds: 6