4-[4-(pyrrolidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]-1-[4-(trifluoromethyl)benzenesulfonyl]piperidine

• ChemBase ID: 323401
• Molecular Formular: C19H22F3N5O3S
• Molecular Mass: 457.4698896
• Monoisotopic Mass: 457.13954525
• SMILES: S(=O)(=O)(N1CCC(n2nnc(c2)C(=O)N2CCCC2)CC1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: O=C(c1nnn(c1)C1CCN(CC1)S(=O)(=O)c1ccc(cc1)C(F)(F)F)N1CCCC1
• InChI: InChI=1S/C19H22F3N5O3S/c20-19(21,22)14-3-5-16(6-4-14)31(29,30)26-11-7-15(8-12-26)27-13-17(23-24-27)18(28)25-9-1-2-10-25/h3-6,13,15H,1-2,7-12H2
• InChIKey: ZUMUTKUEBRABSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.850984
• LogD (pH = 7.4): 1.8509841
• Log P: 1.8509841
• Molar Refractivity: 118.8052 cm^3
• Polarizability: 40.3966 Å^3
• Polar Surface Area: 88.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.11
• LOG S: -4.64
• Polar Surface Area: 88.4 Å^2
• Rotatable Bonds: 3