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

• ChemBase ID: 560731
• Molecular Formular: C19H30N2O2
• Molecular Mass: 318.4537
• Monoisotopic Mass: 318.23072821
• SMILES: N1(C(CN(Cc2c(O)cccc2)CC1)CCO)C1CCCCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCCC1)Cc1ccccc1O
• InChI: InChI=1S/C19H30N2O2/c22-13-10-18-15-20(14-16-6-4-5-9-19(16)23)11-12-21(18)17-7-2-1-3-8-17/h4-6,9,17-18,22-23H,1-3,7-8,10-15H2
• InChIKey: FEBSHQRIIQAYOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.485272
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6470866
• LogD (pH = 7.4): 0.7505531
• Log P: 1.6817496
• Molar Refractivity: 94.4738 cm^3
• Polarizability: 37.09221 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: 3.22
• LOG S: -1.42
• Polar Surface Area: 46.94 Å^2
• Rotatable Bonds: 5