2-(4-{[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperazin-1-yl)ethan-1-ol

• ChemBase ID: 774255
• Molecular Formular: C18H26N4O5
• Molecular Mass: 378.42284
• Monoisotopic Mass: 378.19031995
• SMILES: c1(nc(on1)CN1CCN(CC1)CCO)c1c(c(c(cc1)OC)OC)OC
• Canonical SMILES: OCCN1CCN(CC1)Cc1onc(n1)c1ccc(c(c1OC)OC)OC
• InChI: InChI=1S/C18H26N4O5/c1-24-14-5-4-13(16(25-2)17(14)26-3)18-19-15(27-20-18)12-22-8-6-21(7-9-22)10-11-23/h4-5,23H,6-12H2,1-3H3
• InChIKey: QSJZKQCUQRVRRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperazin-1-yl)ethan-1-ol
• IUPAC Traditional name: 2-(4-{[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperazin-1-yl)ethanol
• Synonyms: 2-(4-{[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}-1-piperazinyl)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.593098
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): -1.0747321
• LogD (pH = 7.4): 0.5079602
• Log P: 0.7944871
• Molar Refractivity: 111.6869 cm^3
• Polarizability: 39.14907 Å^3
• Polar Surface Area: 93.32 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 9
• H Donor: 1
• Log P: 0.11
• LOG S: -0.41
• Polar Surface Area: 93.32 Å^2
• Rotatable Bonds: 5