2-(4-fluorophenyl)-2-[4-(4-methoxybenzoyl)piperazin-1-yl]acetic acid

• ChemBase ID: 794869
• Molecular Formular: C20H21FN2O4
• Molecular Mass: 372.3901432
• Monoisotopic Mass: 372.14853538
• SMILES: C(=O)(N1CCN(C(C(=O)O)c2ccc(cc2)F)CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCN(CC1)C(c1ccc(cc1)F)C(=O)O
• InChI: InChI=1S/C20H21FN2O4/c1-27-17-8-4-15(5-9-17)19(24)23-12-10-22(11-13-23)18(20(25)26)14-2-6-16(21)7-3-14/h2-9,18H,10-13H2,1H3,(H,25,26)
• InChIKey: ZVWHZGAUMWBLHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorophenyl)-2-[4-(4-methoxybenzoyl)piperazin-1-yl]acetic acid
• IUPAC Traditional name: (4-fluorophenyl)[4-(4-methoxybenzoyl)piperazin-1-yl]acetic acid
• Synonyms: (4-fluorophenyl)[4-(4-methoxybenzoyl)piperazin-1-yl]acetic acid

CALCULATED PROPERTIES

JChem

• Polarizability: 37.33655 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 1.0991981
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.0736823
• LogD (pH = 7.4): -0.58921605
• Log P: -0.056325693
• Molar Refractivity: 98.102 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 1
• Log P: 2.66
• LOG S: -6.26