4-{[3-(pyridin-2-yl)azetidin-1-yl]sulfonyl}morpholine

• ChemBase ID: 662043
• Molecular Formular: C12H17N3O3S
• Molecular Mass: 283.34668
• Monoisotopic Mass: 283.09906242
• SMILES: S(=O)(=O)(N1CC(C1)c1ncccc1)N1CCOCC1
• Canonical SMILES: O=S(=O)(N1CCOCC1)N1CC(C1)c1ccccn1
• InChI: InChI=1S/C12H17N3O3S/c16-19(17,14-5-7-18-8-6-14)15-9-11(10-15)12-3-1-2-4-13-12/h1-4,11H,5-10H2
• InChIKey: LHKDKDOEFRAESC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[3-(pyridin-2-yl)azetidin-1-yl]sulfonyl}morpholine
• IUPAC Traditional name: 4-[3-(pyridin-2-yl)azetidin-1-ylsulfonyl]morpholine
• Synonyms: 4-{[3-(2-pyridinyl)-1-azetidinyl]sulfonyl}morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.7418639
• LogD (pH = 7.4): -0.7094531
• Log P: -0.7090226
• Molar Refractivity: 70.2237 cm^3
• Polarizability: 28.442354 Å^3
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -2.18
• LOG S: 0.55
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 1