1-ethyl-3-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidine

• ChemBase ID: 599530
• Molecular Formular: C14H17F3N4
• Molecular Mass: 298.3067896
• Monoisotopic Mass: 298.14053122
• SMILES: c12n(c(nn2)C2CN(CCC2)CC)cccc1C(F)(F)F
• Canonical SMILES: CCN1CCCC(C1)c1nnc2n1cccc2C(F)(F)F
• InChI: InChI=1S/C14H17F3N4/c1-2-20-7-3-5-10(9-20)12-18-19-13-11(14(15,16)17)6-4-8-21(12)13/h4,6,8,10H,2-3,5,7,9H2,1H3
• InChIKey: KMHSCZZWZDNBJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-3-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidine
• IUPAC Traditional name: 1-ethyl-3-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidine
• Synonyms: 3-(1-ethyl-3-piperidinyl)-8-(trifluoromethyl)[1,2,4]triazolo[4,3-a]pyridine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -2.07
• Polar Surface Area: 33.43 Å^2
• Rotatable Bonds: 2
• H Acceptors: 3
• H Donor: 0
• Log P: 1.99

JChem

• Molar Refractivity: 76.8879 cm^3
• Polarizability: 27.120003 Å^3
• Polar Surface Area: 33.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.2586788
• LogD (pH = 7.4): 0.43194795
• Log P: 1.7993522