4-methyl-6-{[3-(pyridin-4-yl)azetidin-1-yl]sulfonyl}quinolin-2-ol

• ChemBase ID: 835905
• Molecular Formular: C18H17N3O3S
• Molecular Mass: 355.41088
• Monoisotopic Mass: 355.09906242
• SMILES: S(=O)(=O)(N1CC(C1)c1ccncc1)c1cc2c(nc(cc2C)O)cc1
• Canonical SMILES: Oc1cc(C)c2c(n1)ccc(c2)S(=O)(=O)N1CC(C1)c1ccncc1
• InChI: InChI=1S/C18H17N3O3S/c1-12-8-18(22)20-17-3-2-15(9-16(12)17)25(23,24)21-10-14(11-21)13-4-6-19-7-5-13/h2-9,14H,10-11H2,1H3,(H,20,22)
• InChIKey: SQFFXQPCGPLGFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-6-{[3-(pyridin-4-yl)azetidin-1-yl]sulfonyl}quinolin-2-ol
• IUPAC Traditional name: 4-methyl-6-[3-(pyridin-4-yl)azetidin-1-ylsulfonyl]quinolin-2-ol
• Synonyms: 4-methyl-6-{[3-(4-pyridinyl)-1-azetidinyl]sulfonyl}-2-quinolinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.203522
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1579697
• LogD (pH = 7.4): 2.2707148
• Log P: 2.272487
• Molar Refractivity: 94.5171 cm^3
• Polarizability: 38.070564 Å^3
• Polar Surface Area: 83.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.96
• LOG S: -2.17
• Polar Surface Area: 83.39 Å^2
• Rotatable Bonds: 2