4-(1H-imidazol-2-yl)-1-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]piperidine

• ChemBase ID: 442888
• Molecular Formular: C13H14F3N5O
• Molecular Mass: 313.2783696
• Monoisotopic Mass: 313.11504475
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)N1CCC(c2ncc[nH]2)CC1
• Canonical SMILES: O=C(c1[nH]nc(c1)C(F)(F)F)N1CCC(CC1)c1ncc[nH]1
• InChI: InChI=1S/C13H14F3N5O/c14-13(15,16)10-7-9(19-20-10)12(22)21-5-1-8(2-6-21)11-17-3-4-18-11/h3-4,7-8H,1-2,5-6H2,(H,17,18)(H,19,20)
• InChIKey: AAIZLJKOJBWOCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-imidazol-2-yl)-1-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]piperidine
• IUPAC Traditional name: 4-(1H-imidazol-2-yl)-1-[5-(trifluoromethyl)-2H-pyrazole-3-carbonyl]piperidine
• Synonyms: 4-(1H-imidazol-2-yl)-1-{[3-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.3455515
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.26455054
• LogD (pH = 7.4): 0.94214237
• Log P: 0.9101035
• Molar Refractivity: 73.2881 cm^3
• Polarizability: 26.195757 Å^3
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.31
• LOG S: -2.53
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 3