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

• ChemBase ID: 659756
• Molecular Formular: C28H32N4O4
• Molecular Mass: 488.57808
• Monoisotopic Mass: 488.24235552
• SMILES: C1(C(=O)N(C(=O)C1)CCOC)(CC(=O)N1CC(c2nc3c([nH]2)cccc3)CCC1)c1c(C)cccc1
• Canonical SMILES: COCCN1C(=O)CC(C1=O)(CC(=O)N1CCCC(C1)c1nc2c([nH]1)cccc2)c1ccccc1C
• InChI: InChI=1S/C28H32N4O4/c1-19-8-3-4-10-21(19)28(17-25(34)32(27(28)35)14-15-36-2)16-24(33)31-13-7-9-20(18-31)26-29-22-11-5-6-12-23(22)30-26/h3-6,8,10-12,20H,7,9,13-18H2,1-2H3,(H,29,30)
• InChIKey: XICZYBIJDWEEIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.7275305
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3305442
• LogD (pH = 7.4): 2.525877
• Log P: 2.529124
• Molar Refractivity: 135.3087 cm^3
• Polarizability: 53.504578 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: 2.77
• LOG S: -5.91
• Polar Surface Area: 95.6 Å^2
• Rotatable Bonds: 6