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

• ChemBase ID: 366520
• Molecular Formular: C27H35N3O4
• Molecular Mass: 465.5845
• Monoisotopic Mass: 465.26275662
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2ccc(cc2)OC)CCN(c2c(OCC)cccc2)CC1
• Canonical SMILES: CCOc1ccccc1N1CCN(CC1)C(=O)CCC1(CCC(=O)N1)Cc1ccc(cc1)OC
• InChI: InChI=1S/C27H35N3O4/c1-3-34-24-7-5-4-6-23(24)29-16-18-30(19-17-29)26(32)13-15-27(14-12-25(31)28-27)20-21-8-10-22(33-2)11-9-21/h4-11H,3,12-20H2,1-2H3,(H,28,31)
• InChIKey: KFYPGZCUIOOKRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.114114
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.840613
• LogD (pH = 7.4): 2.8408298
• Log P: 2.8408327
• Molar Refractivity: 132.5635 cm^3
• Polarizability: 50.99939 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.46
• LOG S: -3.63
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 6