2-{4-[(2,5-dimethoxyphenyl)methyl]-1-(2,2-dimethylpropyl)piperazin-2-yl}ethan-1-ol

• ChemBase ID: 564604
• Molecular Formular: C20H34N2O3
• Molecular Mass: 350.49556
• Monoisotopic Mass: 350.25694296
• SMILES: N1(C(CN(Cc2c(ccc(c2)OC)OC)CC1)CCO)CC(C)(C)C
• Canonical SMILES: OCCC1CN(CCN1CC(C)(C)C)Cc1cc(OC)ccc1OC
• InChI: InChI=1S/C20H34N2O3/c1-20(2,3)15-22-10-9-21(14-17(22)8-11-23)13-16-12-18(24-4)6-7-19(16)25-5/h6-7,12,17,23H,8-11,13-15H2,1-5H3
• InChIKey: QGJADOMSLJGAKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(2,5-dimethoxyphenyl)methyl]-1-(2,2-dimethylpropyl)piperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{4-[(2,5-dimethoxyphenyl)methyl]-1-(2,2-dimethylpropyl)piperazin-2-yl}ethanol
• Synonyms: 2-[4-(2,5-dimethoxybenzyl)-1-(2,2-dimethylpropyl)-2-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921761
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.61829853
• LogD (pH = 7.4): 1.0401251
• Log P: 2.4983485
• Molar Refractivity: 102.5474 cm^3
• Polarizability: 40.403793 Å^3
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.86
• LOG S: -1.14
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 6