2-{1-benzyl-4-[(4-ethylphenyl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase ID: 488828
• Molecular Formular: C22H30N2O
• Molecular Mass: 338.4864
• Monoisotopic Mass: 338.23581359
• SMILES: N1(C(CN(Cc2ccc(cc2)CC)CC1)CCO)Cc1ccccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1)Cc1ccc(cc1)CC
• InChI: InChI=1S/C22H30N2O/c1-2-19-8-10-21(11-9-19)16-23-13-14-24(22(18-23)12-15-25)17-20-6-4-3-5-7-20/h3-11,22,25H,2,12-18H2,1H3
• InChIKey: JZYVPJSXOBPTSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-benzyl-4-[(4-ethylphenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{1-benzyl-4-[(4-ethylphenyl)methyl]piperazin-2-yl}ethanol
• Synonyms: 2-[1-benzyl-4-(4-ethylbenzyl)-2-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921743
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.94097316
• LogD (pH = 7.4): 2.6798658
• Log P: 3.87385
• Molar Refractivity: 105.7335 cm^3
• Polarizability: 41.263695 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.8
• LOG S: -1.74
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 6