4-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)-1-(3,3,3-trifluoropropyl)piperidine

• ChemBase ID: 711812
• Molecular Formular: C13H19F3N4
• Molecular Mass: 288.3119696
• Monoisotopic Mass: 288.15618129
• SMILES: n1n(cc(n1)C1CC1)C1CCN(CCC(F)(F)F)CC1
• Canonical SMILES: FC(CCN1CCC(CC1)n1nnc(c1)C1CC1)(F)F
• InChI: InChI=1S/C13H19F3N4/c14-13(15,16)5-8-19-6-3-11(4-7-19)20-9-12(17-18-20)10-1-2-10/h9-11H,1-8H2
• InChIKey: WNMOQLWAFFBOJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)-1-(3,3,3-trifluoropropyl)piperidine
• IUPAC Traditional name: 4-(4-cyclopropyl-1,2,3-triazol-1-yl)-1-(3,3,3-trifluoropropyl)piperidine
• Synonyms: 4-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)-1-(3,3,3-trifluoropropyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.851079
• LogD (pH = 7.4): 0.9379408
• Log P: 1.770168
• Molar Refractivity: 80.6621 cm^3
• Polarizability: 25.76249 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.71
• LOG S: -0.9
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 4