5-[(4-fluoro-3-methoxyphenyl)methyl]-5-{3-oxo-3-[4-(thiophene-2-carbonyl)piperazin-1-yl]propyl}pyrrolidin-2-one

• ChemBase ID: 489913
• Molecular Formular: C24H28FN3O4S
• Molecular Mass: 473.5602232
• Monoisotopic Mass: 473.17845561
• SMILES: C(=O)(N1CCN(C(=O)CCC2(NC(=O)CC2)Cc2cc(c(cc2)F)OC)CC1)c1sccc1
• Canonical SMILES: COc1cc(ccc1F)CC1(CCC(=O)N2CCN(CC2)C(=O)c2cccs2)CCC(=O)N1
• InChI: InChI=1S/C24H28FN3O4S/c1-32-19-15-17(4-5-18(19)25)16-24(8-6-21(29)26-24)9-7-22(30)27-10-12-28(13-11-27)23(31)20-3-2-14-33-20/h2-5,14-15H,6-13,16H2,1H3,(H,26,29)
• InChIKey: QMNOLLRUBPOONA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4-fluoro-3-methoxyphenyl)methyl]-5-{3-oxo-3-[4-(thiophene-2-carbonyl)piperazin-1-yl]propyl}pyrrolidin-2-one
• IUPAC Traditional name: 5-[(4-fluoro-3-methoxyphenyl)methyl]-5-{3-oxo-3-[4-(thiophene-2-carbonyl)piperazin-1-yl]propyl}pyrrolidin-2-one
• Synonyms: 5-(4-fluoro-3-methoxybenzyl)-5-{3-oxo-3-[4-(2-thienylcarbonyl)-1-piperazinyl]propyl}-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.374742
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8872277
• LogD (pH = 7.4): 1.8872275
• Log P: 1.887228
• Molar Refractivity: 122.9012 cm^3
• Polarizability: 46.76765 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.99
• LOG S: -3.21
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 6