4-{2-propyl-3H-imidazo[4,5-b]pyridin-3-yl}-1-[4-(trifluoromethyl)benzenesulfonyl]piperidine

• ChemBase ID: 684297
• Molecular Formular: C21H23F3N4O2S
• Molecular Mass: 452.4931296
• Monoisotopic Mass: 452.14938166
• SMILES: S(=O)(=O)(N1CCC(n2c(nc3c2nccc3)CCC)CC1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: CCCc1nc2c(n1C1CCN(CC1)S(=O)(=O)c1ccc(cc1)C(F)(F)F)nccc2
• InChI: InChI=1S/C21H23F3N4O2S/c1-2-4-19-26-18-5-3-12-25-20(18)28(19)16-10-13-27(14-11-16)31(29,30)17-8-6-15(7-9-17)21(22,23)24/h3,5-9,12,16H,2,4,10-11,13-14H2,1H3
• InChIKey: GSSSATWYBGAUEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-propyl-3H-imidazo[4,5-b]pyridin-3-yl}-1-[4-(trifluoromethyl)benzenesulfonyl]piperidine
• IUPAC Traditional name: 4-{2-propylimidazo[4,5-b]pyridin-3-yl}-1-[4-(trifluoromethyl)benzenesulfonyl]piperidine
• Synonyms: 2-propyl-3-(1-{[4-(trifluoromethyl)phenyl]sulfonyl}-4-piperidinyl)-3H-imidazo[4,5-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.6412573
• LogD (pH = 7.4): 3.6422403
• Log P: 3.6422527
• Molar Refractivity: 110.7755 cm^3
• Polarizability: 42.944668 Å^3
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.89
• LOG S: -6.17
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 2