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

• ChemBase ID: 337477
• Molecular Formular: C24H29N3O5
• Molecular Mass: 439.50416
• Monoisotopic Mass: 439.21072104
• SMILES: C(=O)(N1CCN(C(=O)CCC2(NC(=O)CC2)Cc2occc2)CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCN(CC1)C(=O)CCC1(CCC(=O)N1)Cc1ccco1
• InChI: InChI=1S/C24H29N3O5/c1-31-19-6-4-18(5-7-19)23(30)27-14-12-26(13-15-27)22(29)9-11-24(10-8-21(28)25-24)17-20-3-2-16-32-20/h2-7,16H,8-15,17H2,1H3,(H,25,28)
• InChIKey: XGJRCYMEDWSFBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(furan-2-ylmethyl)-5-{3-[4-(4-methoxybenzoyl)piperazin-1-yl]-3-oxopropyl}pyrrolidin-2-one
• IUPAC Traditional name: 5-(furan-2-ylmethyl)-5-{3-[4-(4-methoxybenzoyl)piperazin-1-yl]-3-oxopropyl}pyrrolidin-2-one
• Synonyms: 5-(2-furylmethyl)-5-{3-[4-(4-methoxybenzoyl)-1-piperazinyl]-3-oxopropyl}-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.753513
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6631894
• LogD (pH = 7.4): 0.66318965
• Log P: 0.6631898
• Molar Refractivity: 118.2962 cm^3
• Polarizability: 45.24355 Å^3
• Polar Surface Area: 92.09 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: 1.61
• LOG S: -2.06
• Polar Surface Area: 92.09 Å^2
• Rotatable Bonds: 6