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

• ChemBase ID: 792378
• Molecular Formular: C18H18F3N3O3S
• Molecular Mass: 413.4140296
• Monoisotopic Mass: 413.10209711
• SMILES: o1c(nnc1C)SCC(=O)N1CC(C(=O)c2ccc(C(F)(F)F)cc2)CCC1
• Canonical SMILES: Cc1nnc(o1)SCC(=O)N1CCCC(C1)C(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C18H18F3N3O3S/c1-11-22-23-17(27-11)28-10-15(25)24-8-2-3-13(9-24)16(26)12-4-6-14(7-5-12)18(19,20)21/h4-7,13H,2-3,8-10H2,1H3
• InChIKey: QQYYECIHGWLZEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.352575
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.058382
• LogD (pH = 7.4): 2.058382
• Log P: 2.058382
• Molar Refractivity: 99.523 cm^3
• Polarizability: 36.405678 Å^3
• Polar Surface Area: 76.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.79
• LOG S: -4.22
• Polar Surface Area: 76.3 Å^2
• Rotatable Bonds: 5