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

• ChemBase ID: 678791
• Molecular Formular: C19H32N2O2
• Molecular Mass: 320.46958
• Monoisotopic Mass: 320.24637827
• SMILES: N1(Cc2c(OCC)cccc2)C(CN(CC1)CC(C)C)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1OCC)CC(C)C
• InChI: InChI=1S/C19H32N2O2/c1-4-23-19-8-6-5-7-17(19)14-21-11-10-20(13-16(2)3)15-18(21)9-12-22/h5-8,16,18,22H,4,9-15H2,1-3H3
• InChIKey: SNQRTWDCKYYNBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921743
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5154012
• LogD (pH = 7.4): 1.1207937
• Log P: 2.634827
• Molar Refractivity: 96.4347 cm^3
• Polarizability: 37.899452 Å^3
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.84
• LOG S: -0.87
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 5