2-{1-[(2-methylphenyl)methyl]-4-(propan-2-yl)piperazin-2-yl}ethan-1-ol

• ChemBase ID: 543961
• Molecular Formular: C17H28N2O
• Molecular Mass: 276.41702
• Monoisotopic Mass: 276.22016353
• SMILES: N1(Cc2c(C)cccc2)C(CN(CC1)C(C)C)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1C)C(C)C
• InChI: InChI=1S/C17H28N2O/c1-14(2)18-9-10-19(17(13-18)8-11-20)12-16-7-5-4-6-15(16)3/h4-7,14,17,20H,8-13H2,1-3H3
• InChIKey: TZMFLGWVGPEDKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(2-methylphenyl)methyl]-4-(propan-2-yl)piperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{4-isopropyl-1-[(2-methylphenyl)methyl]piperazin-2-yl}ethanol
• Synonyms: 2-[4-isopropyl-1-(2-methylbenzyl)-2-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921743
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.71152997
• LogD (pH = 7.4): 0.8987628
• Log P: 2.4781914
• Molar Refractivity: 85.6873 cm^3
• Polarizability: 33.480705 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.34
• LOG S: -0.79
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 4