2-(3-fluoro-5-methoxyphenyl)-2-[4-(2-hydroxyphenyl)piperazin-1-yl]acetic acid

• ChemBase ID: 541045
• Molecular Formular: C19H21FN2O4
• Molecular Mass: 360.3794432
• Monoisotopic Mass: 360.14853538
• SMILES: N1(c2c(O)cccc2)CCN(C(c2cc(cc(c2)OC)F)C(=O)O)CC1
• Canonical SMILES: COc1cc(F)cc(c1)C(N1CCN(CC1)c1ccccc1O)C(=O)O
• InChI: InChI=1S/C19H21FN2O4/c1-26-15-11-13(10-14(20)12-15)18(19(24)25)22-8-6-21(7-9-22)16-4-2-3-5-17(16)23/h2-5,10-12,18,23H,6-9H2,1H3,(H,24,25)
• InChIKey: DFFXLHXEVMIVAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-fluoro-5-methoxyphenyl)-2-[4-(2-hydroxyphenyl)piperazin-1-yl]acetic acid
• IUPAC Traditional name: (3-fluoro-5-methoxyphenyl)[4-(2-hydroxyphenyl)piperazin-1-yl]acetic acid
• Synonyms: (3-fluoro-5-methoxyphenyl)[4-(2-hydroxyphenyl)piperazin-1-yl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9005442
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.9929095
• LogD (pH = 7.4): -0.19285314
• Log P: 1.1404371
• Molar Refractivity: 95.6397 cm^3
• Polarizability: 36.246246 Å^3
• Polar Surface Area: 73.24 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: 2.44
• LOG S: -5.98
• Polar Surface Area: 73.24 Å^2
• Rotatable Bonds: 5