3-{2-[3-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-oxoethyl}-3-(2-methoxyphenyl)-1-methylpyrrolidine-2,5-dione

• ChemBase ID: 395665
• Molecular Formular: C26H28N4O4
• Molecular Mass: 460.52492
• Monoisotopic Mass: 460.2110554
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N1CC(c2nc3c([nH]2)cccc3)CCC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C1(CC(=O)N2CCCC(C2)c2nc3c([nH]2)cccc3)CC(=O)N(C1=O)C
• InChI: InChI=1S/C26H28N4O4/c1-29-22(31)14-26(25(29)33,18-9-3-6-12-21(18)34-2)15-23(32)30-13-7-8-17(16-30)24-27-19-10-4-5-11-20(19)28-24/h3-6,9-12,17H,7-8,13-16H2,1-2H3,(H,27,28)
• InChIKey: NMMRHHMZTXBKHL-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-methoxyphenyl)-1-methylpyrrolidine-2,5-dione
• IUPAC Traditional name: 3-{2-[3-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-oxoethyl}-3-(2-methoxyphenyl)-1-methylpyrrolidine-2,5-dione
• Synonyms: 3-{2-[3-(1H-benzimidazol-2-yl)-1-piperidinyl]-2-oxoethyl}-3-(2-methoxyphenyl)-1-methyl-2,5-pyrrolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.7275305
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.706427
• LogD (pH = 7.4): 1.9017599
• Log P: 1.9050068
• Molar Refractivity: 125.6872 cm^3
• Polarizability: 49.88282 Å^3
• Polar Surface Area: 95.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.04
• LOG S: -6.01
• Polar Surface Area: 95.6 Å^2
• Rotatable Bonds: 4