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

• ChemBase ID: 553229
• Molecular Formular: C20H24N2O2S
• Molecular Mass: 356.48176
• Monoisotopic Mass: 356.15584902
• SMILES: N1(C(CN(Cc2oc3c(c2)cccc3)CC1)CCO)Cc1cscc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cscc1)Cc1cc2c(o1)cccc2
• InChI: InChI=1S/C20H24N2O2S/c23-9-5-18-13-21(7-8-22(18)12-16-6-10-25-15-16)14-19-11-17-3-1-2-4-20(17)24-19/h1-4,6,10-11,15,18,23H,5,7-9,12-14H2
• InChIKey: WPMVPBJPKRZYIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921743
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.22663657
• LogD (pH = 7.4): 1.9983855
• Log P: 2.7754266
• Molar Refractivity: 101.9157 cm^3
• Polarizability: 40.62801 Å^3
• Polar Surface Area: 39.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.98
• LOG S: -1.69
• Polar Surface Area: 39.85 Å^2
• Rotatable Bonds: 6