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

• ChemBase ID: 831036
• Molecular Formular: C23H26N4O3
• Molecular Mass: 406.47754
• Monoisotopic Mass: 406.20049071
• SMILES: c1(N2CCN(Cc3cc(c4c(ccc(c4)OC)OC)ccc3O)CC2)ncccn1
• Canonical SMILES: COc1ccc(cc1c1ccc(c(c1)CN1CCN(CC1)c1ncccn1)O)OC
• InChI: InChI=1S/C23H26N4O3/c1-29-19-5-7-22(30-2)20(15-19)17-4-6-21(28)18(14-17)16-26-10-12-27(13-11-26)23-24-8-3-9-25-23/h3-9,14-15,28H,10-13,16H2,1-2H3
• InChIKey: SZYZOMQNMMSTNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.7380075
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.95360845
• LogD (pH = 7.4): 2.6431775
• Log P: 2.91319
• Molar Refractivity: 117.8031 cm^3
• Polarizability: 45.86398 Å^3
• Polar Surface Area: 70.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.65
• LOG S: -4.23
• Polar Surface Area: 70.95 Å^2
• Rotatable Bonds: 4