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

• ChemBase ID: 569679
• Molecular Formular: C16H26N2O2
• Molecular Mass: 278.38984
• Monoisotopic Mass: 278.19942808
• SMILES: N1(C(CN(Cc2c(O)cccc2)CC1)CCO)C(C)C
• Canonical SMILES: OCCC1CN(CCN1C(C)C)Cc1ccccc1O
• InChI: InChI=1S/C16H26N2O2/c1-13(2)18-9-8-17(12-15(18)7-10-19)11-14-5-3-4-6-16(14)20/h3-6,13,15,19-20H,7-12H2,1-2H3
• InChIKey: XDIKUFHYZQMYDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.364633
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5292884
• LogD (pH = 7.4): 0.0469387
• Log P: 0.84332466
• Molar Refractivity: 82.627 cm^3
• Polarizability: 32.293114 Å^3
• Polar Surface Area: 46.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.21
• LOG S: -0.36
• Polar Surface Area: 46.94 Å^2
• Rotatable Bonds: 4