2-({4-[(2-ethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}methyl)-5-methoxyphenol

• ChemBase ID: 732923
• Molecular Formular: C23H32N2O4
• Molecular Mass: 400.51118
• Monoisotopic Mass: 400.23620751
• SMILES: N1(Cc2c(OCC)cccc2)C(CN(Cc2c(cc(cc2)OC)O)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1OCC)Cc1ccc(cc1O)OC
• InChI: InChI=1S/C23H32N2O4/c1-3-29-23-7-5-4-6-19(23)16-25-12-11-24(17-20(25)10-13-26)15-18-8-9-21(28-2)14-22(18)27/h4-9,14,20,26-27H,3,10-13,15-17H2,1-2H3
• InChIKey: BMTIUXBXPVRKNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({4-[(2-ethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}methyl)-5-methoxyphenol
• IUPAC Traditional name: 2-({4-[(2-ethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}methyl)-5-methoxyphenol
• Synonyms: 2-{[4-(2-ethoxybenzyl)-3-(2-hydroxyethyl)-1-piperazinyl]methyl}-5-methoxyphenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.964055
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.049601704
• LogD (pH = 7.4): 1.6825714
• Log P: 2.0640423
• Molar Refractivity: 115.7472 cm^3
• Polarizability: 45.07366 Å^3
• Polar Surface Area: 65.4 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.61
• LOG S: -1.01
• Polar Surface Area: 65.4 Å^2
• Rotatable Bonds: 6