5-(furan-2-ylmethyl)-5-{3-[3-(4-methoxyphenoxymethyl)piperidin-1-yl]-3-oxopropyl}pyrrolidin-2-one

• ChemBase ID: 612959
• Molecular Formular: C25H32N2O5
• Molecular Mass: 440.53198
• Monoisotopic Mass: 440.23112213
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2occc2)CC(COc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)OCC1CCCN(C1)C(=O)CCC1(CCC(=O)N1)Cc1ccco1
• InChI: InChI=1S/C25H32N2O5/c1-30-20-6-8-21(9-7-20)32-18-19-4-2-14-27(17-19)24(29)11-13-25(12-10-23(28)26-25)16-22-5-3-15-31-22/h3,5-9,15,19H,2,4,10-14,16-18H2,1H3,(H,26,28)
• InChIKey: VCNLPQOCVUPGEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.857538
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8893694
• LogD (pH = 7.4): 1.8893701
• Log P: 1.8893702
• Molar Refractivity: 120.0078 cm^3
• Polarizability: 46.741535 Å^3
• Polar Surface Area: 81.01 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.47
• LOG S: -2.96
• Polar Surface Area: 81.01 Å^2
• Rotatable Bonds: 8