2-({4-[(2-ethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}methyl)-6-methoxyphenol

• ChemBase ID: 580511
• Molecular Formular: C23H32N2O4
• Molecular Mass: 400.51118
• Monoisotopic Mass: 400.23620751
• SMILES: N1(Cc2c(OCC)cccc2)C(CN(Cc2c(c(OC)ccc2)O)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1OCC)Cc1cccc(c1O)OC
• InChI: InChI=1S/C23H32N2O4/c1-3-29-21-9-5-4-7-18(21)16-25-13-12-24(17-20(25)11-14-26)15-19-8-6-10-22(28-2)23(19)27/h4-10,20,26-27H,3,11-17H2,1-2H3
• InChIKey: YIBUMSAGVNVHJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({4-[(2-ethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}methyl)-6-methoxyphenol
• IUPAC Traditional name: 2-({4-[(2-ethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}methyl)-6-methoxyphenol
• Synonyms: 2-{[4-(2-ethoxybenzyl)-3-(2-hydroxyethyl)-1-piperazinyl]methyl}-6-methoxyphenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.297542
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.06677627
• LogD (pH = 7.4): 1.6922287
• Log P: 2.3344202
• Molar Refractivity: 115.7472 cm^3
• Polarizability: 45.07518 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: 3.36
• LOG S: -1.02
• Polar Surface Area: 65.4 Å^2
• Rotatable Bonds: 6