4-(2H-1,3-benzodioxol-5-yl)-2-{[4-(2-ethoxyphenyl)piperazin-1-yl]methyl}phenol

• ChemBase ID: 461231
• Molecular Formular: C26H28N2O4
• Molecular Mass: 432.51152
• Monoisotopic Mass: 432.20490739
• SMILES: N1(c2c(OCC)cccc2)CCN(Cc2cc(c3cc4c(OCO4)cc3)ccc2O)CC1
• Canonical SMILES: CCOc1ccccc1N1CCN(CC1)Cc1cc(ccc1O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C26H28N2O4/c1-2-30-24-6-4-3-5-22(24)28-13-11-27(12-14-28)17-21-15-19(7-9-23(21)29)20-8-10-25-26(16-20)32-18-31-25/h3-10,15-16,29H,2,11-14,17-18H2,1H3
• InChIKey: SMIZUJASEWBJOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.9983654
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.042081
• LogD (pH = 7.4): 3.7546518
• Log P: 4.1394715
• Molar Refractivity: 125.2451 cm^3
• Polarizability: 49.448467 Å^3
• Polar Surface Area: 54.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.66
• LOG S: -4.74
• Polar Surface Area: 54.4 Å^2
• Rotatable Bonds: 4