3-{1-[2-(trifluoromethoxy)benzenesulfonyl]azetidin-3-yl}pyridine

• ChemBase ID: 520384
• Molecular Formular: C15H13F3N2O3S
• Molecular Mass: 358.3355296
• Monoisotopic Mass: 358.05989795
• SMILES: S(=O)(=O)(N1CC(C1)c1cnccc1)c1c(OC(F)(F)F)cccc1
• Canonical SMILES: FC(Oc1ccccc1S(=O)(=O)N1CC(C1)c1cccnc1)(F)F
• InChI: InChI=1S/C15H13F3N2O3S/c16-15(17,18)23-13-5-1-2-6-14(13)24(21,22)20-9-12(10-20)11-4-3-7-19-8-11/h1-8,12H,9-10H2
• InChIKey: BDDFLYJQAHAPKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[2-(trifluoromethoxy)benzenesulfonyl]azetidin-3-yl}pyridine
• IUPAC Traditional name: 3-{1-[2-(trifluoromethoxy)benzenesulfonyl]azetidin-3-yl}pyridine
• Synonyms: 3-(1-{[2-(trifluoromethoxy)phenyl]sulfonyl}-3-azetidinyl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.657081
• LogD (pH = 7.4): 2.7404273
• Log P: 2.7416303
• Molar Refractivity: 76.3305 cm^3
• Polarizability: 31.02254 Å^3
• Polar Surface Area: 59.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.42
• LOG S: -2.58
• Polar Surface Area: 59.5 Å^2
• Rotatable Bonds: 4