2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-{3-[4-(trifluoromethyl)benzoyl]piperidin-1-yl}ethan-1-one

• ChemBase ID: 448907
• Molecular Formular: C19H20F3N3O3S
• Molecular Mass: 427.4406096
• Monoisotopic Mass: 427.11774718
• SMILES: o1c(nnc1CC)SCC(=O)N1CC(C(=O)c2ccc(C(F)(F)F)cc2)CCC1
• Canonical SMILES: CCc1nnc(o1)SCC(=O)N1CCCC(C1)C(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C19H20F3N3O3S/c1-2-15-23-24-18(28-15)29-11-16(26)25-9-3-4-13(10-25)17(27)12-5-7-14(8-6-12)19(20,21)22/h5-8,13H,2-4,9-11H2,1H3
• InChIKey: IFQHVEXZDMOXOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-{3-[4-(trifluoromethyl)benzoyl]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-{3-[4-(trifluoromethyl)benzoyl]piperidin-1-yl}ethanone
• Synonyms: (1-{[(5-ethyl-1,3,4-oxadiazol-2-yl)thio]acetyl}-3-piperidinyl)[4-(trifluoromethyl)phenyl]methanone

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 76.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 16.352575
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7589178
• LogD (pH = 7.4): 2.7589178
• Log P: 2.7589178
• Molar Refractivity: 104.1499 cm^3
• Polarizability: 38.216755 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 76.3 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 0
• Log P: 2.32
• LOG S: -4.72