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

• ChemBase ID: 369435
• Molecular Formular: C27H32FN3O5
• Molecular Mass: 497.5584832
• Monoisotopic Mass: 497.23259936
• SMILES: C(=O)(c1c(OC)cccc1)N1CCN(C(=O)CCC2(NC(=O)CC2)Cc2cc(c(cc2)F)OC)CC1
• Canonical SMILES: COc1cc(ccc1F)CC1(CCC(=O)N1)CCC(=O)N1CCN(CC1)C(=O)c1ccccc1OC
• InChI: InChI=1S/C27H32FN3O5/c1-35-22-6-4-3-5-20(22)26(34)31-15-13-30(14-16-31)25(33)10-12-27(11-9-24(32)29-27)18-19-7-8-21(28)23(17-19)36-2/h3-8,17H,9-16,18H2,1-2H3,(H,29,32)
• InChIKey: YTNBDGLDQUWQIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.40605
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.816675
• LogD (pH = 7.4): 1.816675
• Log P: 1.8166753
• Molar Refractivity: 132.4745 cm^3
• Polarizability: 50.57341 Å^3
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.44
• LOG S: -3.25
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 6