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

• ChemBase ID: 333254
• Molecular Formular: C27H34FN3O4
• Molecular Mass: 483.5749632
• Monoisotopic Mass: 483.2533348
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2cc(c(cc2)F)OC)CCN(c2c(OCC)cccc2)CC1
• Canonical SMILES: CCOc1ccccc1N1CCN(CC1)C(=O)CCC1(CCC(=O)N1)Cc1ccc(c(c1)OC)F
• InChI: InChI=1S/C27H34FN3O4/c1-3-35-23-7-5-4-6-22(23)30-14-16-31(17-15-30)26(33)11-13-27(12-10-25(32)29-27)19-20-8-9-21(28)24(18-20)34-2/h4-9,18H,3,10-17,19H2,1-2H3,(H,29,32)
• InChIKey: AZOTVSUSLMXKHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1
• Log P: 2.54
• LOG S: -4.12
• Polar Surface Area: 71.11 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 13.458259
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.983315
• LogD (pH = 7.4): 2.9835317
• Log P: 2.9835348
• Molar Refractivity: 132.7799 cm^3
• Polarizability: 50.680267 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 9