3-[({1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl}amino)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 515286
• Molecular Formular: C14H17F3N6O
• Molecular Mass: 342.3195896
• Monoisotopic Mass: 342.14159385
• SMILES: [nH]1c(=O)[nH]nc1CNC1CCN(c2ncc(C(F)(F)F)cc2)CC1
• Canonical SMILES: O=c1[nH]nc([nH]1)CNC1CCN(CC1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C14H17F3N6O/c15-14(16,17)9-1-2-12(19-7-9)23-5-3-10(4-6-23)18-8-11-20-13(24)22-21-11/h1-2,7,10,18H,3-6,8H2,(H2,20,21,22,24)
• InChIKey: ROLWXYFNFGLYMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[({1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl}amino)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 5-[({1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl}amino)methyl]-2,4-dihydro-1,2,4-triazol-3-one
• Synonyms: 5-[({1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl}amino)methyl]-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.561152
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.3771033
• LogD (pH = 7.4): 0.4876997
• Log P: 0.7439177
• Molar Refractivity: 81.3798 cm^3
• Polarizability: 29.702919 Å^3
• Polar Surface Area: 81.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.72
• LOG S: -2.31
• Polar Surface Area: 89.7 Å^2
• Rotatable Bonds: 5