2-[1-(3-methylbut-2-en-1-yl)-4-(3-phenylprop-2-yn-1-yl)piperazin-2-yl]ethan-1-ol

• ChemBase ID: 701639
• Molecular Formular: C20H28N2O
• Molecular Mass: 312.44912
• Monoisotopic Mass: 312.22016353
• SMILES: N1(C(CN(CC1)CC#Cc1ccccc1)CCO)CC=C(C)C
• Canonical SMILES: OCCC1CN(CCN1CC=C(C)C)CC#Cc1ccccc1
• InChI: InChI=1S/C20H28N2O/c1-18(2)10-13-22-15-14-21(17-20(22)11-16-23)12-6-9-19-7-4-3-5-8-19/h3-5,7-8,10,20,23H,11-17H2,1-2H3
• InChIKey: AVQFTPFWZBDFOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(3-methylbut-2-en-1-yl)-4-(3-phenylprop-2-yn-1-yl)piperazin-2-yl]ethan-1-ol
• IUPAC Traditional name: 2-[1-(3-methylbut-2-en-1-yl)-4-(3-phenylprop-2-yn-1-yl)piperazin-2-yl]ethanol
• Synonyms: 2-[1-(3-methyl-2-buten-1-yl)-4-(3-phenyl-2-propyn-1-yl)-2-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921743
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.37919858
• LogD (pH = 7.4): 2.1534362
• Log P: 3.026477
• Molar Refractivity: 96.2288 cm^3
• Polarizability: 37.751705 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: 2.29
• LOG S: -2.47
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 7