3-{[3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]methyl}phenol

• ChemBase ID: 728935
• Molecular Formular: C14H22N2O2
• Molecular Mass: 250.33668
• Monoisotopic Mass: 250.16812795
• SMILES: N1(C(CN(Cc2cc(O)ccc2)CC1)CCO)C
• Canonical SMILES: OCCC1CN(CCN1C)Cc1cccc(c1)O
• InChI: InChI=1S/C14H22N2O2/c1-15-6-7-16(11-13(15)5-8-17)10-12-3-2-4-14(18)9-12/h2-4,9,13,17-18H,5-8,10-11H2,1H3
• InChIKey: WMKIRZSTNDQWKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]methyl}phenol
• IUPAC Traditional name: 3-{[3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]methyl}phenol
• Synonyms: 3-{[3-(2-hydroxyethyl)-4-methyl-1-piperazinyl]methyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.453175
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8566223
• LogD (pH = 7.4): -0.09055174
• Log P: 0.6635179
• Molar Refractivity: 73.4596 cm^3
• Polarizability: 28.605667 Å^3
• Polar Surface Area: 46.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.42
• LOG S: 0.38
• Polar Surface Area: 46.94 Å^2
• Rotatable Bonds: 4