5-benzyl-5-{3-[4-(2-methoxyphenoxy)piperidin-1-yl]-3-oxopropyl}pyrrolidin-2-one

• ChemBase ID: 314980
• Molecular Formular: C26H32N2O4
• Molecular Mass: 436.54328
• Monoisotopic Mass: 436.23620751
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2ccccc2)CCC(Oc2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1OC1CCN(CC1)C(=O)CCC1(CCC(=O)N1)Cc1ccccc1
• InChI: InChI=1S/C26H32N2O4/c1-31-22-9-5-6-10-23(22)32-21-13-17-28(18-14-21)25(30)12-16-26(15-11-24(29)27-26)19-20-7-3-2-4-8-20/h2-10,21H,11-19H2,1H3,(H,27,29)
• InChIKey: AWRCGLBAMXNDMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-benzyl-5-{3-[4-(2-methoxyphenoxy)piperidin-1-yl]-3-oxopropyl}pyrrolidin-2-one
• IUPAC Traditional name: 5-benzyl-5-{3-[4-(2-methoxyphenoxy)piperidin-1-yl]-3-oxopropyl}pyrrolidin-2-one
• Synonyms: 5-benzyl-5-{3-[4-(2-methoxyphenoxy)-1-piperidinyl]-3-oxopropyl}-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.272083
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.555667
• LogD (pH = 7.4): 2.5556674
• Log P: 2.5556676
• Molar Refractivity: 122.7873 cm^3
• Polarizability: 48.01796 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.32
• LOG S: -3.35
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 7