2-{[4-cyclohexyl-3-(2-hydroxyethyl)piperazin-1-yl]methyl}-4-methoxyphenol

• ChemBase ID: 660557
• Molecular Formular: C20H32N2O3
• Molecular Mass: 348.47968
• Monoisotopic Mass: 348.24129289
• SMILES: N1(C(CN(Cc2c(ccc(c2)OC)O)CC1)CCO)C1CCCCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCCC1)Cc1cc(OC)ccc1O
• InChI: InChI=1S/C20H32N2O3/c1-25-19-7-8-20(24)16(13-19)14-21-10-11-22(18(15-21)9-12-23)17-5-3-2-4-6-17/h7-8,13,17-18,23-24H,2-6,9-12,14-15H2,1H3
• InChIKey: COURLZIPFSFUCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.894648
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.80515516
• LogD (pH = 7.4): 0.6043522
• Log P: 1.7938926
• Molar Refractivity: 100.937 cm^3
• Polarizability: 39.60072 Å^3
• Polar Surface Area: 56.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.32
• LOG S: -1.45
• Polar Surface Area: 56.17 Å^2
• Rotatable Bonds: 5