1-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-[3-(trifluoromethyl)phenoxy]piperidine

• ChemBase ID: 521203
• Molecular Formular: C17H20F3N3O
• Molecular Mass: 339.3554096
• Monoisotopic Mass: 339.15584694
• SMILES: c1(cn(nc1)C)CN1CCC(Oc2cc(C(F)(F)F)ccc2)CC1
• Canonical SMILES: Cn1ncc(c1)CN1CCC(CC1)Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H20F3N3O/c1-22-11-13(10-21-22)12-23-7-5-15(6-8-23)24-16-4-2-3-14(9-16)17(18,19)20/h2-4,9-11,15H,5-8,12H2,1H3
• InChIKey: QAZBCMPDGJCMGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-[3-(trifluoromethyl)phenoxy]piperidine
• IUPAC Traditional name: 1-[(1-methylpyrazol-4-yl)methyl]-4-[3-(trifluoromethyl)phenoxy]piperidine
• Synonyms: 1-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-[3-(trifluoromethyl)phenoxy]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.6076603
• LogD (pH = 7.4): 2.335568
• Log P: 2.8725624
• Molar Refractivity: 97.462 cm^3
• Polarizability: 32.055122 Å^3
• Polar Surface Area: 30.29 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: 2.95
• LOG S: -3.19
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 5