4-(2,5-dimethoxyphenyl)-2-{[4-(2-ethoxyphenyl)piperazin-1-yl]methyl}phenol

• ChemBase ID: 536309
• Molecular Formular: C27H32N2O4
• Molecular Mass: 448.55398
• Monoisotopic Mass: 448.23620751
• SMILES: N1(c2c(OCC)cccc2)CCN(Cc2cc(c3c(ccc(c3)OC)OC)ccc2O)CC1
• Canonical SMILES: CCOc1ccccc1N1CCN(CC1)Cc1cc(ccc1O)c1cc(OC)ccc1OC
• InChI: InChI=1S/C27H32N2O4/c1-4-33-27-8-6-5-7-24(27)29-15-13-28(14-16-29)19-21-17-20(9-11-25(21)30)23-18-22(31-2)10-12-26(23)32-3/h5-12,17-18,30H,4,13-16,19H2,1-3H3
• InChIKey: SSGYODKTYAQKQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,5-dimethoxyphenyl)-2-{[4-(2-ethoxyphenyl)piperazin-1-yl]methyl}phenol
• IUPAC Traditional name: 4-(2,5-dimethoxyphenyl)-2-{[4-(2-ethoxyphenyl)piperazin-1-yl]methyl}phenol
• Synonyms: 3-{[4-(2-ethoxyphenyl)-1-piperazinyl]methyl}-2',5'-dimethoxy-4-biphenylol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.8562403
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.1644263
• LogD (pH = 7.4): 3.8564463
• Log P: 4.1803594
• Molar Refractivity: 132.4046 cm^3
• Polarizability: 52.035038 Å^3
• Polar Surface Area: 54.4 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.55
• LOG S: -5.26
• Polar Surface Area: 54.4 Å^2
• Rotatable Bonds: 4