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

• ChemBase ID: 862314
• Molecular Formular: C19H28N2O
• Molecular Mass: 300.43842
• Monoisotopic Mass: 300.22016353
• SMILES: N1(C(CN(CC1)CC#Cc1ccccc1)CCO)CC(C)C
• Canonical SMILES: OCCC1CN(CCN1CC(C)C)CC#Cc1ccccc1
• InChI: InChI=1S/C19H28N2O/c1-17(2)15-21-13-12-20(16-19(21)10-14-22)11-6-9-18-7-4-3-5-8-18/h3-5,7-8,17,19,22H,10-16H2,1-2H3
• InChIKey: OHWKCBKWYJNOHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921761
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.3279081
• LogD (pH = 7.4): 1.2284791
• Log P: 2.9095342
• Molar Refractivity: 90.8548 cm^3
• Polarizability: 36.140335 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: 2.05
• LOG S: -1.94
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 6