2-(4-hydroxyphenyl)-2-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}acetic acid

• ChemBase ID: 844121
• Molecular Formular: C21H24N2O3
• Molecular Mass: 352.42686
• Monoisotopic Mass: 352.17869264
• SMILES: N1(C(C(=O)O)c2ccc(cc2)O)CCN(CC1)C/C=C/c1ccccc1
• Canonical SMILES: OC(=O)C(c1ccc(cc1)O)N1CCN(CC1)C/C=C/c1ccccc1
• InChI: InChI=1S/C21H24N2O3/c24-19-10-8-18(9-11-19)20(21(25)26)23-15-13-22(14-16-23)12-4-7-17-5-2-1-3-6-17/h1-11,20,24H,12-16H2,(H,25,26)/b7-4+
• InChIKey: XETZIESNYHJWNN-QPJJXVBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-hydroxyphenyl)-2-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}acetic acid
• IUPAC Traditional name: (4-hydroxyphenyl)({4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl})acetic acid
• Synonyms: (4-hydroxyphenyl){4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.7185238
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.7584757
• LogD (pH = 7.4): 0.7265873
• Log P: 0.75841415
• Molar Refractivity: 103.3928 cm^3
• Polarizability: 39.76679 Å^3
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.6
• LOG S: -5.48
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 6