2-[4-(2-hydroxyphenyl)piperazin-1-yl]-2-[4-(methylsulfanyl)phenyl]acetic acid

• ChemBase ID: 499826
• Molecular Formular: C19H22N2O3S
• Molecular Mass: 358.45458
• Monoisotopic Mass: 358.13511357
• SMILES: N1(c2c(O)cccc2)CCN(C(C(=O)O)c2ccc(SC)cc2)CC1
• Canonical SMILES: CSc1ccc(cc1)C(N1CCN(CC1)c1ccccc1O)C(=O)O
• InChI: InChI=1S/C19H22N2O3S/c1-25-15-8-6-14(7-9-15)18(19(23)24)21-12-10-20(11-13-21)16-4-2-3-5-17(16)22/h2-9,18,22H,10-13H2,1H3,(H,23,24)
• InChIKey: GVWWXEWBCNXSRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-hydroxyphenyl)piperazin-1-yl]-2-[4-(methylsulfanyl)phenyl]acetic acid
• IUPAC Traditional name: [4-(2-hydroxyphenyl)piperazin-1-yl][4-(methylsulfanyl)phenyl]acetic acid
• Synonyms: [4-(2-hydroxyphenyl)piperazin-1-yl][4-(methylthio)phenyl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0067987
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4513308
• LogD (pH = 7.4): 0.54514736
• Log P: 1.49267
• Molar Refractivity: 101.719 cm^3
• Polarizability: 38.903778 Å^3
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.91
• LOG S: -6.37
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 5