2-(1H-1,2,4-triazol-1-yl)-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}acetamide

• ChemBase ID: 490896
• Molecular Formular: C15H17F3N6O
• Molecular Mass: 354.3302896
• Monoisotopic Mass: 354.14159385
• SMILES: C(c1cnc(N2CC(NC(=O)Cn3ncnc3)CCC2)cc1)(F)(F)F
• Canonical SMILES: O=C(Cn1cncn1)NC1CCCN(C1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C15H17F3N6O/c16-15(17,18)11-3-4-13(20-6-11)23-5-1-2-12(7-23)22-14(25)8-24-10-19-9-21-24/h3-4,6,9-10,12H,1-2,5,7-8H2,(H,22,25)
• InChIKey: KGRSRQPAZIXBKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,2,4-triazol-1-yl)-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}acetamide
• IUPAC Traditional name: 2-(1,2,4-triazol-1-yl)-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}acetamide
• Synonyms: 2-(1H-1,2,4-triazol-1-yl)-N-{1-[5-(trifluoromethyl)-2-pyridinyl]-3-piperidinyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.154203
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0510261
• LogD (pH = 7.4): 1.2362567
• Log P: 1.2392658
• Molar Refractivity: 96.7981 cm^3
• Polarizability: 30.72961 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.99
• LOG S: -4.49
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 4