1-(2-methoxyphenyl)-4-[2-(2-oxopyrrolidin-1-yl)propanoyl]piperazin-2-one

• ChemBase ID: 864963
• Molecular Formular: C18H23N3O4
• Molecular Mass: 345.39292
• Monoisotopic Mass: 345.16885623
• SMILES: N1(C(=O)CN(C(=O)C(N2C(=O)CCC2)C)CC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1CCN(CC1=O)C(=O)C(N1CCCC1=O)C
• InChI: InChI=1S/C18H23N3O4/c1-13(20-9-5-8-16(20)22)18(24)19-10-11-21(17(23)12-19)14-6-3-4-7-15(14)25-2/h3-4,6-7,13H,5,8-12H2,1-2H3
• InChIKey: NHGOTKRKFIJJJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyphenyl)-4-[2-(2-oxopyrrolidin-1-yl)propanoyl]piperazin-2-one
• IUPAC Traditional name: 1-(2-methoxyphenyl)-4-[2-(2-oxopyrrolidin-1-yl)propanoyl]piperazin-2-one
• Synonyms: 1-(2-methoxyphenyl)-4-[2-(2-oxo-1-pyrrolidinyl)propanoyl]-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.254544
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.22162113
• LogD (pH = 7.4): -0.22162111
• Log P: -0.2216211
• Molar Refractivity: 91.3207 cm^3
• Polarizability: 35.30884 Å^3
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.73
• LOG S: -2.34
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 4