1-(1-ethyl-1H-pyrazole-3-carbonyl)-3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine

• ChemBase ID: 852706
• Molecular Formular: C20H24F3N3O
• Molecular Mass: 379.4192696
• Monoisotopic Mass: 379.18714706
• SMILES: c1(nn(cc1)CC)C(=O)N1CC(CCc2c(C(F)(F)F)cccc2)CCC1
• Canonical SMILES: CCn1ccc(n1)C(=O)N1CCCC(C1)CCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C20H24F3N3O/c1-2-26-13-11-18(24-26)19(27)25-12-5-6-15(14-25)9-10-16-7-3-4-8-17(16)20(21,22)23/h3-4,7-8,11,13,15H,2,5-6,9-10,12,14H2,1H3
• InChIKey: DTZZZXHZGLRGEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-ethyl-1H-pyrazole-3-carbonyl)-3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine
• IUPAC Traditional name: 1-(1-ethylpyrazole-3-carbonyl)-3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine
• Synonyms: 1-[(1-ethyl-1H-pyrazol-3-yl)carbonyl]-3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.557884
• LogD (pH = 7.4): 4.557885
• Log P: 4.557885
• Molar Refractivity: 110.0941 cm^3
• Polarizability: 36.305565 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.76
• LOG S: -4.32
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 6