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

• ChemBase ID: 382455
• Molecular Formular: C20H32N2O3
• Molecular Mass: 348.47968
• Monoisotopic Mass: 348.24129289
• SMILES: N1(Cc2c(OCC)cccc2)C(CN(CC1)C1CCOCC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1OCC)C1CCOCC1
• InChI: InChI=1S/C20H32N2O3/c1-2-25-20-6-4-3-5-17(20)15-21-10-11-22(16-19(21)7-12-23)18-8-13-24-14-9-18/h3-6,18-19,23H,2,7-16H2,1H3
• InChIKey: PSWOAODZKGYQSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921743
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.7725376
• LogD (pH = 7.4): -0.118329614
• Log P: 1.3517097
• Molar Refractivity: 101.166 cm^3
• Polarizability: 39.690384 Å^3
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.93
• LOG S: -0.53
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 5