4-[2-(4-fluorophenyl)-2-hydroxyacetyl]-1-(4-methoxyphenyl)piperazin-2-one

• ChemBase ID: 567458
• Molecular Formular: C19H19FN2O4
• Molecular Mass: 358.3635632
• Monoisotopic Mass: 358.13288532
• SMILES: N1(C(=O)C(c2ccc(cc2)F)O)CC(=O)N(CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1=O)C(=O)C(c1ccc(cc1)F)O
• InChI: InChI=1S/C19H19FN2O4/c1-26-16-8-6-15(7-9-16)22-11-10-21(12-17(22)23)19(25)18(24)13-2-4-14(20)5-3-13/h2-9,18,24H,10-12H2,1H3
• InChIKey: RDVWKAFYDXEUFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(4-fluorophenyl)-2-hydroxyacetyl]-1-(4-methoxyphenyl)piperazin-2-one
• IUPAC Traditional name: 4-[2-(4-fluorophenyl)-2-hydroxyacetyl]-1-(4-methoxyphenyl)piperazin-2-one
• Synonyms: 4-[(4-fluorophenyl)(hydroxy)acetyl]-1-(4-methoxyphenyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.410796
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1261021
• LogD (pH = 7.4): 1.1260979
• Log P: 1.1261022
• Molar Refractivity: 92.5078 cm^3
• Polarizability: 35.500885 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.64
• LOG S: -3.21
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 4