1-(1H-pyrazole-4-carbonyl)-3-(trifluoromethyl)piperidine

• ChemBase ID: 321552
• Molecular Formular: C10H12F3N3O
• Molecular Mass: 247.2169896
• Monoisotopic Mass: 247.09324668
• SMILES: N1(C(=O)c2c[nH]nc2)CC(C(F)(F)F)CCC1
• Canonical SMILES: O=C(c1c[nH]nc1)N1CCCC(C1)C(F)(F)F
• InChI: InChI=1S/C10H12F3N3O/c11-10(12,13)8-2-1-3-16(6-8)9(17)7-4-14-15-5-7/h4-5,8H,1-3,6H2,(H,14,15)
• InChIKey: JCFCZFOAGNHDSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-pyrazole-4-carbonyl)-3-(trifluoromethyl)piperidine
• IUPAC Traditional name: 1-(1H-pyrazole-4-carbonyl)-3-(trifluoromethyl)piperidine
• Synonyms: 1-(1H-pyrazol-4-ylcarbonyl)-3-(trifluoromethyl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.972298
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9744106
• LogD (pH = 7.4): 0.97329235
• Log P: 0.9744441
• Molar Refractivity: 56.0117 cm^3
• Polarizability: 19.826878 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 0.46
• LOG S: -2.96
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 1