5-{[2-(3-fluorophenyl)-3-oxopiperazin-1-yl]methyl}-2-methoxybenzoic acid

• ChemBase ID: 721954
• Molecular Formular: C19H19FN2O4
• Molecular Mass: 358.3635632
• Monoisotopic Mass: 358.13288532
• SMILES: N1(C(C(=O)NCC1)c1cc(F)ccc1)Cc1cc(C(=O)O)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1C(=O)O)CN1CCNC(=O)C1c1cccc(c1)F
• InChI: InChI=1S/C19H19FN2O4/c1-26-16-6-5-12(9-15(16)19(24)25)11-22-8-7-21-18(23)17(22)13-3-2-4-14(20)10-13/h2-6,9-10,17H,7-8,11H2,1H3,(H,21,23)(H,24,25)
• InChIKey: KRTUZFRIWXFBQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[2-(3-fluorophenyl)-3-oxopiperazin-1-yl]methyl}-2-methoxybenzoic acid
• IUPAC Traditional name: 5-{[2-(3-fluorophenyl)-3-oxopiperazin-1-yl]methyl}-2-methoxybenzoic acid
• Synonyms: 5-{[2-(3-fluorophenyl)-3-oxopiperazin-1-yl]methyl}-2-methoxybenzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2033567
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.26883307
• LogD (pH = 7.4): -1.0916
• Log P: 0.6969141
• Molar Refractivity: 93.7289 cm^3
• Polarizability: 35.68612 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.81
• LOG S: -2.5
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 5