3-{[4-(pyrrolidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]methyl}-1-[2-(trifluoromethoxy)benzenesulfonyl]piperidine

• ChemBase ID: 655045
• Molecular Formular: C20H24F3N5O4S
• Molecular Mass: 487.4958696
• Monoisotopic Mass: 487.15010993
• SMILES: S(=O)(=O)(c1c(OC(F)(F)F)cccc1)N1CC(Cn2nnc(C(=O)N3CCCC3)c2)CCC1
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCN(C1)S(=O)(=O)c1ccccc1OC(F)(F)F)N1CCCC1
• InChI: InChI=1S/C20H24F3N5O4S/c21-20(22,23)32-17-7-1-2-8-18(17)33(30,31)28-11-5-6-15(13-28)12-27-14-16(24-25-27)19(29)26-9-3-4-10-26/h1-2,7-8,14-15H,3-6,9-13H2
• InChIKey: INZYRBFQRRNOBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[4-(pyrrolidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]methyl}-1-[2-(trifluoromethoxy)benzenesulfonyl]piperidine
• IUPAC Traditional name: 3-{[4-(pyrrolidine-1-carbonyl)-1,2,3-triazol-1-yl]methyl}-1-[2-(trifluoromethoxy)benzenesulfonyl]piperidine
• Synonyms: 3-{[4-(1-pyrrolidinylcarbonyl)-1H-1,2,3-triazol-1-yl]methyl}-1-{[2-(trifluoromethoxy)phenyl]sulfonyl}piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.9064045
• LogD (pH = 7.4): 2.9064047
• Log P: 2.9064047
• Molar Refractivity: 120.621 cm^3
• Polarizability: 42.980133 Å^3
• Polar Surface Area: 97.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 2.06
• LOG S: -3.33
• Polar Surface Area: 97.63 Å^2
• Rotatable Bonds: 5