N-(1-{1H-pyrrolo[2,3-b]pyridin-6-yl}piperidin-4-yl)methanesulfonamide

• ChemBase ID: 574983
• Molecular Formular: C13H18N4O2S
• Molecular Mass: 294.37262
• Monoisotopic Mass: 294.11504684
• SMILES: S(=O)(=O)(NC1CCN(c2nc3[nH]ccc3cc2)CC1)C
• Canonical SMILES: CS(=O)(=O)NC1CCN(CC1)c1ccc2c(n1)[nH]cc2
• InChI: InChI=1S/C13H18N4O2S/c1-20(18,19)16-11-5-8-17(9-6-11)12-3-2-10-4-7-14-13(10)15-12/h2-4,7,11,16H,5-6,8-9H2,1H3,(H,14,15)
• InChIKey: AUDOSEUDDDAWBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{1H-pyrrolo[2,3-b]pyridin-6-yl}piperidin-4-yl)methanesulfonamide
• IUPAC Traditional name: N-(1-{1H-pyrrolo[2,3-b]pyridin-6-yl}piperidin-4-yl)methanesulfonamide
• Synonyms: N-[1-(1H-pyrrolo[2,3-b]pyridin-6-yl)piperidin-4-yl]methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.524959
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.098673955
• LogD (pH = 7.4): 0.43473265
• Log P: 0.44936204
• Molar Refractivity: 78.1089 cm^3
• Polarizability: 30.75454 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.11
• LOG S: -2.75
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 2