3-(1-methyl-1H-imidazol-2-yl)-1-[3-(trifluoromethyl)benzoyl]piperidine

• ChemBase ID: 846704
• Molecular Formular: C17H18F3N3O
• Molecular Mass: 337.3395296
• Monoisotopic Mass: 337.14019687
• SMILES: c1(C2CN(C(=O)c3cc(C(F)(F)F)ccc3)CCC2)n(ccn1)C
• Canonical SMILES: O=C(c1cccc(c1)C(F)(F)F)N1CCCC(C1)c1nccn1C
• InChI: InChI=1S/C17H18F3N3O/c1-22-9-7-21-15(22)13-5-3-8-23(11-13)16(24)12-4-2-6-14(10-12)17(18,19)20/h2,4,6-7,9-10,13H,3,5,8,11H2,1H3
• InChIKey: GRCUBUUAGQBCSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-methyl-1H-imidazol-2-yl)-1-[3-(trifluoromethyl)benzoyl]piperidine
• IUPAC Traditional name: 3-(1-methylimidazol-2-yl)-1-[3-(trifluoromethyl)benzoyl]piperidine
• Synonyms: 3-(1-methyl-1H-imidazol-2-yl)-1-[3-(trifluoromethyl)benzoyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.120585
• LogD (pH = 7.4): 2.7721827
• Log P: 2.802967
• Molar Refractivity: 84.8379 cm^3
• Polarizability: 30.909145 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 1.68
• LOG S: -3.1
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 3