2-(4-{[5-(methoxymethyl)furan-2-yl]methyl}-1-(thiophen-3-ylmethyl)piperazin-2-yl)ethan-1-ol

• ChemBase ID: 488098
• Molecular Formular: C18H26N2O3S
• Molecular Mass: 350.47564
• Monoisotopic Mass: 350.1664137
• SMILES: N1(C(CN(Cc2oc(cc2)COC)CC1)CCO)Cc1cscc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cscc1)Cc1ccc(o1)COC
• InChI: InChI=1S/C18H26N2O3S/c1-22-13-18-3-2-17(23-18)12-19-6-7-20(16(11-19)4-8-21)10-15-5-9-24-14-15/h2-3,5,9,14,16,21H,4,6-8,10-13H2,1H3
• InChIKey: YVPJQJQSUAEMQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[5-(methoxymethyl)furan-2-yl]methyl}-1-(thiophen-3-ylmethyl)piperazin-2-yl)ethan-1-ol
• IUPAC Traditional name: 2-(4-{[5-(methoxymethyl)furan-2-yl]methyl}-1-(thiophen-3-ylmethyl)piperazin-2-yl)ethanol
• Synonyms: 2-[4-{[5-(methoxymethyl)-2-furyl]methyl}-1-(3-thienylmethyl)-2-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921743
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.69090194
• LogD (pH = 7.4): 1.0317252
• Log P: 1.5523266
• Molar Refractivity: 97.0326 cm^3
• Polarizability: 37.487484 Å^3
• Polar Surface Area: 49.08 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.38
• LOG S: -1.33
• Polar Surface Area: 49.08 Å^2
• Rotatable Bonds: 7