3-(1H-imidazol-1-ylmethyl)-1-(4,4,4-trifluorobutyl)piperidine

• ChemBase ID: 710682
• Molecular Formular: C13H20F3N3
• Molecular Mass: 275.3132096
• Monoisotopic Mass: 275.16093232
• SMILES: C(F)(F)(F)CCCN1CC(Cn2cncc2)CCC1
• Canonical SMILES: FC(CCCN1CCCC(C1)Cn1cncc1)(F)F
• InChI: InChI=1S/C13H20F3N3/c14-13(15,16)4-2-7-18-6-1-3-12(9-18)10-19-8-5-17-11-19/h5,8,11-12H,1-4,6-7,9-10H2
• InChIKey: JPHFDOYIIPLBRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-imidazol-1-ylmethyl)-1-(4,4,4-trifluorobutyl)piperidine
• IUPAC Traditional name: 3-(imidazol-1-ylmethyl)-1-(4,4,4-trifluorobutyl)piperidine
• Synonyms: 3-(1H-imidazol-1-ylmethyl)-1-(4,4,4-trifluorobutyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.4859115
• LogD (pH = 7.4): 0.33514208
• Log P: 2.121476
• Molar Refractivity: 68.7367 cm^3
• Polarizability: 25.524406 Å^3
• Polar Surface Area: 21.06 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: 1.99
• LOG S: -2.77
• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 1