2-({4-[(3,5-dimethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}methyl)-6-ethoxyphenol

• ChemBase ID: 703406
• Molecular Formular: C24H34N2O5
• Molecular Mass: 430.53716
• Monoisotopic Mass: 430.2467722
• SMILES: N1(C(CN(Cc2c(c(OCC)ccc2)O)CC1)CCO)Cc1cc(cc(c1)OC)OC
• Canonical SMILES: OCCC1CN(CCN1Cc1cc(OC)cc(c1)OC)Cc1cccc(c1O)OCC
• InChI: InChI=1S/C24H34N2O5/c1-4-31-23-7-5-6-19(24(23)28)16-25-9-10-26(20(17-25)8-11-27)15-18-12-21(29-2)14-22(13-18)30-3/h5-7,12-14,20,27-28H,4,8-11,15-17H2,1-3H3
• InChIKey: TWDUUARSIQBDEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({4-[(3,5-dimethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}methyl)-6-ethoxyphenol
• IUPAC Traditional name: 2-({4-[(3,5-dimethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}methyl)-6-ethoxyphenol
• Synonyms: 2-{[4-(3,5-dimethoxybenzyl)-3-(2-hydroxyethyl)-1-piperazinyl]methyl}-6-ethoxyphenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.293126
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.23224284
• LogD (pH = 7.4): 1.5252731
• Log P: 2.1671522
• Molar Refractivity: 122.2104 cm^3
• Polarizability: 47.592106 Å^3
• Polar Surface Area: 74.63 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 3.44
• LOG S: -1.66
• Polar Surface Area: 74.63 Å^2
• Rotatable Bonds: 6