1-{[2-(3,5-dimethoxyphenoxy)phenyl]methyl}-4-methylpiperazine

• ChemBase ID: 494645
• Molecular Formular: C20H26N2O3
• Molecular Mass: 342.43204
• Monoisotopic Mass: 342.1943427
• SMILES: c1(c(Oc2cc(cc(c2)OC)OC)cccc1)CN1CCN(CC1)C
• Canonical SMILES: COc1cc(OC)cc(c1)Oc1ccccc1CN1CCN(CC1)C
• InChI: InChI=1S/C20H26N2O3/c1-21-8-10-22(11-9-21)15-16-6-4-5-7-20(16)25-19-13-17(23-2)12-18(14-19)24-3/h4-7,12-14H,8-11,15H2,1-3H3
• InChIKey: WRFAGQFYJMQANV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-(3,5-dimethoxyphenoxy)phenyl]methyl}-4-methylpiperazine
• IUPAC Traditional name: 1-{[2-(3,5-dimethoxyphenoxy)phenyl]methyl}-4-methylpiperazine
• Synonyms: 1-[2-(3,5-dimethoxyphenoxy)benzyl]-4-methylpiperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.38400194
• LogD (pH = 7.4): 2.1564155
• Log P: 2.9467068
• Molar Refractivity: 99.818 cm^3
• Polarizability: 39.06638 Å^3
• Polar Surface Area: 34.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.22
• LOG S: -1.73
• Polar Surface Area: 34.17 Å^2
• Rotatable Bonds: 6