1-[(5-{1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1H-1,2,3-triazol-4-yl}thiophen-3-yl)methyl]piperidine

• ChemBase ID: 727851
• Molecular Formular: C16H20N6OS
• Molecular Mass: 344.4346
• Monoisotopic Mass: 344.14193029
• SMILES: c1(nnn(c1)Cc1nc(on1)C)c1scc(c1)CN1CCCCC1
• Canonical SMILES: Cc1onc(n1)Cn1nnc(c1)c1scc(c1)CN1CCCCC1
• InChI: InChI=1S/C16H20N6OS/c1-12-17-16(19-23-12)10-22-9-14(18-20-22)15-7-13(11-24-15)8-21-5-3-2-4-6-21/h7,9,11H,2-6,8,10H2,1H3
• InChIKey: PAKBHFGVNHJQMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.659312
• LogD (pH = 7.4): 1.0743682
• Log P: 2.4482229
• Molar Refractivity: 104.8373 cm^3
• Polarizability: 35.967583 Å^3
• Polar Surface Area: 72.87 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: 1.43
• LOG S: -1.93
• Polar Surface Area: 72.87 Å^2
• Rotatable Bonds: 5