4-(2,5-dimethoxyphenyl)-2-({4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}methyl)phenol

• ChemBase ID: 851335
• Molecular Formular: C28H32N2O3
• Molecular Mass: 444.56528
• Monoisotopic Mass: 444.24129289
• SMILES: c1(cc(c2c(ccc(c2)OC)OC)ccc1O)CN1CCN(CC1)C/C=C/c1ccccc1
• Canonical SMILES: COc1ccc(c(c1)c1ccc(c(c1)CN1CCN(CC1)C/C=C/c1ccccc1)O)OC
• InChI: InChI=1S/C28H32N2O3/c1-32-25-11-13-28(33-2)26(20-25)23-10-12-27(31)24(19-23)21-30-17-15-29(16-18-30)14-6-9-22-7-4-3-5-8-22/h3-13,19-20,31H,14-18,21H2,1-2H3/b9-6+
• InChIKey: CFGFFQDNTBXDKI-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.956374
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1784418
• LogD (pH = 7.4): 3.8335738
• Log P: 4.2378025
• Molar Refractivity: 135.6255 cm^3
• Polarizability: 53.478912 Å^3
• Polar Surface Area: 45.17 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: 5.38
• LOG S: -4.26
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 6