4-{4-[1-(2,2,2-trifluoroethyl)-1H-imidazol-2-yl]-1H-1,2,3-triazol-1-yl}piperidine

• ChemBase ID: 600609
• Molecular Formular: C12H15F3N6
• Molecular Mass: 300.2829096
• Monoisotopic Mass: 300.13102917
• SMILES: c1(c2n(CC(F)(F)F)ccn2)nnn(c1)C1CCNCC1
• Canonical SMILES: FC(Cn1ccnc1c1nnn(c1)C1CCNCC1)(F)F
• InChI: InChI=1S/C12H15F3N6/c13-12(14,15)8-20-6-5-17-11(20)10-7-21(19-18-10)9-1-3-16-4-2-9/h5-7,9,16H,1-4,8H2
• InChIKey: VSACKHLMKOISQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[1-(2,2,2-trifluoroethyl)-1H-imidazol-2-yl]-1H-1,2,3-triazol-1-yl}piperidine
• IUPAC Traditional name: 4-{4-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]-1,2,3-triazol-1-yl}piperidine
• Synonyms: 4-{4-[1-(2,2,2-trifluoroethyl)-1H-imidazol-2-yl]-1H-1,2,3-triazol-1-yl}piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.1461747
• LogD (pH = 7.4): -1.4742689
• Log P: 1.1349111
• Molar Refractivity: 91.506 cm^3
• Polarizability: 26.24782 Å^3
• Polar Surface Area: 60.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.4
• LOG S: -0.72
• Polar Surface Area: 60.56 Å^2
• Rotatable Bonds: 4