1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-{[5-(oxolan-2-yl)thiophen-2-yl]methyl}piperazine

• ChemBase ID: 568778
• Molecular Formular: C17H24N4O2S
• Molecular Mass: 348.46306
• Monoisotopic Mass: 348.16199703
• SMILES: n1c(noc1C)CN1CCN(Cc2sc(cc2)C2OCCC2)CC1
• Canonical SMILES: Cc1onc(n1)CN1CCN(CC1)Cc1ccc(s1)C1CCCO1
• InChI: InChI=1S/C17H24N4O2S/c1-13-18-17(19-23-13)12-21-8-6-20(7-9-21)11-14-4-5-16(24-14)15-3-2-10-22-15/h4-5,15H,2-3,6-12H2,1H3
• InChIKey: HKDQONMMQGJSHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-{[5-(oxolan-2-yl)thiophen-2-yl]methyl}piperazine
• IUPAC Traditional name: 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-{[5-(oxolan-2-yl)thiophen-2-yl]methyl}piperazine
• Synonyms: 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-{[5-(tetrahydrofuran-2-yl)-2-thienyl]methyl}piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.5358696
• LogD (pH = 7.4): 2.0565696
• Log P: 2.2897115
• Molar Refractivity: 95.2832 cm^3
• Polarizability: 36.17563 Å^3
• Polar Surface Area: 54.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.59
• LOG S: -1.24
• Polar Surface Area: 54.63 Å^2
• Rotatable Bonds: 5