2-[3-(1H-imidazol-2-yl)piperidin-1-yl]-6-(trifluoromethyl)pyridine-3-carboxamide

• ChemBase ID: 346118
• Molecular Formular: C15H16F3N5O
• Molecular Mass: 339.3156496
• Monoisotopic Mass: 339.13069482
• SMILES: c1(c(C(=O)N)ccc(n1)C(F)(F)F)N1CC(c2ncc[nH]2)CCC1
• Canonical SMILES: NC(=O)c1ccc(nc1N1CCCC(C1)c1ncc[nH]1)C(F)(F)F
• InChI: InChI=1S/C15H16F3N5O/c16-15(17,18)11-4-3-10(12(19)24)14(22-11)23-7-1-2-9(8-23)13-20-5-6-21-13/h3-6,9H,1-2,7-8H2,(H2,19,24)(H,20,21)
• InChIKey: USQWSTHYTUQWTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(1H-imidazol-2-yl)piperidin-1-yl]-6-(trifluoromethyl)pyridine-3-carboxamide
• IUPAC Traditional name: 2-[3-(1H-imidazol-2-yl)piperidin-1-yl]-6-(trifluoromethyl)pyridine-3-carboxamide
• Synonyms: 2-[3-(1H-imidazol-2-yl)-1-piperidinyl]-6-(trifluoromethyl)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.214251
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0341686
• LogD (pH = 7.4): 1.8487183
• Log P: 2.0026183
• Molar Refractivity: 82.361 cm^3
• Polarizability: 29.461758 Å^3
• Polar Surface Area: 87.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.87
• LOG S: -3.27
• Polar Surface Area: 87.9 Å^2
• Rotatable Bonds: 4