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

• ChemBase ID: 729906
• Molecular Formular: C28H32N4O4
• Molecular Mass: 488.57808
• Monoisotopic Mass: 488.24235552
• SMILES: C1(C(=O)N(C(=O)C1)CCCOC)(CC(=O)N1C(c2nc3c([nH]2)cccc3)CCCC1)c1ccccc1
• Canonical SMILES: COCCCN1C(=O)CC(C1=O)(CC(=O)N1CCCCC1c1nc2c([nH]1)cccc2)c1ccccc1
• InChI: InChI=1S/C28H32N4O4/c1-36-17-9-16-32-25(34)19-28(27(32)35,20-10-3-2-4-11-20)18-24(33)31-15-8-7-14-23(31)26-29-21-12-5-6-13-22(21)30-26/h2-6,10-13,23H,7-9,14-19H2,1H3,(H,29,30)
• InChIKey: ONHXIFPGAGNKTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.390675
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.279807
• LogD (pH = 7.4): 2.3853674
• Log P: 2.3869498
• Molar Refractivity: 134.8769 cm^3
• Polarizability: 53.58073 Å^3
• Polar Surface Area: 95.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.7
• LOG S: -5.96
• Polar Surface Area: 95.6 Å^2
• Rotatable Bonds: 7