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

• ChemBase ID: 45348
• Molecular Formular: C15H24N2O2
• Molecular Mass: 264.36326
• Monoisotopic Mass: 264.18377802
• SMILES: N1(Cc2ccc(cc2)OCC)C(CCO)CNCC1
• Canonical SMILES: OCCC1CNCCN1Cc1ccc(cc1)OCC
• InChI: InChI=1S/C15H24N2O2/c1-2-19-15-5-3-13(4-6-15)12-17-9-8-16-11-14(17)7-10-18/h3-6,14,16,18H,2,7-12H2,1H3
• InChIKey: QIHCCUFYBADKBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05666722
• PubChem SID: 162050111
• PubChem CID: 2989709

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921757
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.1579108
• LogD (pH = 7.4): -0.7091157
• Log P: 1.0074757
• Molar Refractivity: 77.3958 cm^3
• Polarizability: 30.52163 Å^3
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.29
• LOG S: -1.22
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 6

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false