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

• ChemBase ID: 346815
• Molecular Formular: C25H34FN3O5
• Molecular Mass: 475.5529632
• Monoisotopic Mass: 475.24824942
• SMILES: C(=O)(C1CN(C(=O)CCC2(NC(=O)CC2)Cc2cc(c(cc2)F)OC)CCC1)N1CCOCC1
• Canonical SMILES: COc1cc(ccc1F)CC1(CCC(=O)N2CCCC(C2)C(=O)N2CCOCC2)CCC(=O)N1
• InChI: InChI=1S/C25H34FN3O5/c1-33-21-15-18(4-5-20(21)26)16-25(8-6-22(30)27-25)9-7-23(31)29-10-2-3-19(17-29)24(32)28-11-13-34-14-12-28/h4-5,15,19H,2-3,6-14,16-17H2,1H3,(H,27,30)
• InChIKey: OLJRCVISQJPJEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.440303
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6970846
• LogD (pH = 7.4): 0.6970851
• Log P: 0.69708544
• Molar Refractivity: 123.9375 cm^3
• Polarizability: 47.879684 Å^3
• Polar Surface Area: 88.18 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: 1.37
• LOG S: -1.61
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 6