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

• ChemBase ID: 851437
• Molecular Formular: C21H34N2O2
• Molecular Mass: 346.50686
• Monoisotopic Mass: 346.26202834
• SMILES: N1(Cc2c(OCC)cccc2)C(CN(CC1)C1CCCCC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1OCC)C1CCCCC1
• InChI: InChI=1S/C21H34N2O2/c1-2-25-21-11-7-6-8-18(21)16-22-13-14-23(17-20(22)12-15-24)19-9-4-3-5-10-19/h6-8,11,19-20,24H,2-5,9-10,12-17H2,1H3
• InChIKey: VXOXCYAPUDDVOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 15.921743
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.10885717
• LogD (pH = 7.4): 1.3674053
• Log P: 3.189794
• Molar Refractivity: 103.7047 cm^3
• Polarizability: 40.85422 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1
• Log P: 4.32
• LOG S: -1.67