4-(4-cyclohexyl-1H-1,2,3-triazol-1-yl)-1-(4,4,4-trifluorobutyl)piperidine

• ChemBase ID: 486639
• Molecular Formular: C17H27F3N4
• Molecular Mass: 344.4182896
• Monoisotopic Mass: 344.21878154
• SMILES: n1n(cc(n1)C1CCCCC1)C1CCN(CC1)CCCC(F)(F)F
• Canonical SMILES: FC(CCCN1CCC(CC1)n1nnc(c1)C1CCCCC1)(F)F
• InChI: InChI=1S/C17H27F3N4/c18-17(19,20)9-4-10-23-11-7-15(8-12-23)24-13-16(21-22-24)14-5-2-1-3-6-14/h13-15H,1-12H2
• InChIKey: YHCNZGSSVOQZJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.84104896
• LogD (pH = 7.4): 2.568779
• Log P: 3.805969
• Molar Refractivity: 99.2201 cm^3
• Polarizability: 33.025486 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.91
• LOG S: -3.19
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 5