1-{3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}-2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethan-1-one

• ChemBase ID: 778603
• Molecular Formular: C15H22N6O3S
• Molecular Mass: 366.43858
• Monoisotopic Mass: 366.14740959
• SMILES: n1c([nH]nc1C)SCC(=O)N1CC(c2nc(no2)CCOC)CCC1
• Canonical SMILES: COCCc1noc(n1)C1CCCN(C1)C(=O)CSc1[nH]nc(n1)C
• InChI: InChI=1S/C15H22N6O3S/c1-10-16-15(19-18-10)25-9-13(22)21-6-3-4-11(8-21)14-17-12(20-24-14)5-7-23-2/h11H,3-9H2,1-2H3,(H,16,18,19)
• InChIKey: XEFCZTONNGAEAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}-2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethan-1-one
• IUPAC Traditional name: 1-{3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}-2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]ethanone
• Synonyms: 3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-1-{[(3-methyl-1H-1,2,4-triazol-5-yl)thio]acetyl}piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.308698
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.2241396
• LogD (pH = 7.4): 1.1757786
• Log P: 1.2248075
• Molar Refractivity: 96.1001 cm^3
• Polarizability: 35.43875 Å^3
• Polar Surface Area: 110.03 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.31
• LOG S: -3.44
• Polar Surface Area: 110.03 Å^2
• Rotatable Bonds: 7