1-{[2-(4-methoxy-3-methylphenoxy)phenyl]methyl}-4-methylpiperazine

• ChemBase ID: 818547
• Molecular Formular: C20H26N2O2
• Molecular Mass: 326.43264
• Monoisotopic Mass: 326.19942808
• SMILES: c1(c(Oc2cc(c(cc2)OC)C)cccc1)CN1CCN(CC1)C
• Canonical SMILES: COc1ccc(cc1C)Oc1ccccc1CN1CCN(CC1)C
• InChI: InChI=1S/C20H26N2O2/c1-16-14-18(8-9-19(16)23-3)24-20-7-5-4-6-17(20)15-22-12-10-21(2)11-13-22/h4-9,14H,10-13,15H2,1-3H3
• InChIKey: KDXFJHUXFHSYES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0384256
• LogD (pH = 7.4): 2.8116534
• Log P: 3.6177995
• Molar Refractivity: 98.396 cm^3
• Polarizability: 38.331882 Å^3
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.79
• LOG S: -2.96
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 5