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

• ChemBase ID: 658596
• Molecular Formular: C20H24N2OS
• Molecular Mass: 340.48236
• Monoisotopic Mass: 340.1609344
• SMILES: N1(C(CN(CC1)CC#Cc1ccccc1)CCO)Cc1cscc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cscc1)CC#Cc1ccccc1
• InChI: InChI=1S/C20H24N2OS/c23-13-8-20-16-21(10-4-7-18-5-2-1-3-6-18)11-12-22(20)15-19-9-14-24-17-19/h1-3,5-6,9,14,17,20,23H,8,10-13,15-16H2
• InChIKey: XKMBAMOMVSZHRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921743
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7926628
• LogD (pH = 7.4): 2.5440218
• Log P: 3.170146
• Molar Refractivity: 98.829 cm^3
• Polarizability: 38.82998 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: 3.3
• LOG S: -2.4
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 7