2-{1-[(4-ethoxyphenyl)methyl]-4-(pentan-3-yl)piperazin-2-yl}ethan-1-ol

• ChemBase ID: 715647
• Molecular Formular: C20H34N2O2
• Molecular Mass: 334.49616
• Monoisotopic Mass: 334.26202834
• SMILES: N1(C(CN(CC1)C(CC)CC)CCO)Cc1ccc(cc1)OCC
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)OCC)C(CC)CC
• InChI: InChI=1S/C20H34N2O2/c1-4-18(5-2)22-13-12-21(19(16-22)11-14-23)15-17-7-9-20(10-8-17)24-6-3/h7-10,18-19,23H,4-6,11-16H2,1-3H3
• InChIKey: QQLUSIZRKJBCKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(4-ethoxyphenyl)methyl]-4-(pentan-3-yl)piperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{1-[(4-ethoxyphenyl)methyl]-4-(pentan-3-yl)piperazin-2-yl}ethanol
• Synonyms: 2-[1-(4-ethoxybenzyl)-4-(1-ethylpropyl)-2-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921743
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.108273745
• LogD (pH = 7.4): 1.3377969
• Log P: 3.2089515
• Molar Refractivity: 100.9059 cm^3
• Polarizability: 39.744175 Å^3
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.28
• LOG S: -1.05
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 5