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

• ChemBase ID: 316924
• Molecular Formular: C27H33FN2O5
• Molecular Mass: 484.5597232
• Monoisotopic Mass: 484.23735039
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2c(cc(cc2)OC)F)CCC(CC1)Oc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)OC1CCN(CC1)C(=O)CCC1(CCC(=O)N1)Cc1ccc(cc1F)OC
• InChI: InChI=1S/C27H33FN2O5/c1-33-20-5-7-21(8-6-20)35-22-11-15-30(16-12-22)26(32)10-14-27(13-9-25(31)29-27)18-19-3-4-23(34-2)17-24(19)28/h3-8,17,22H,9-16,18H2,1-2H3,(H,29,31)
• InChIKey: HZWOZUKKEQXPMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.460765
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5406976
• LogD (pH = 7.4): 2.5406978
• Log P: 2.5406983
• Molar Refractivity: 129.4669 cm^3
• Polarizability: 50.22723 Å^3
• Polar Surface Area: 77.1 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: 2.87
• LOG S: -3.39
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 7