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

• ChemBase ID: 546286
• Molecular Formular: C18H22F2N4O2
• Molecular Mass: 364.3896864
• Monoisotopic Mass: 364.1710824
• SMILES: n1(c(n[nH]c1=O)CC1CCN(C(=O)C(F)(F)CC)CC1)c1ccccc1
• Canonical SMILES: CCC(C(=O)N1CCC(CC1)Cc1n[nH]c(=O)n1c1ccccc1)(F)F
• InChI: InChI=1S/C18H22F2N4O2/c1-2-18(19,20)16(25)23-10-8-13(9-11-23)12-15-21-22-17(26)24(15)14-6-4-3-5-7-14/h3-7,13H,2,8-12H2,1H3,(H,22,26)
• InChIKey: QBLJUIWYAVIFIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.640213
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7523727
• LogD (pH = 7.4): 2.7500987
• Log P: 2.7524018
• Molar Refractivity: 92.0236 cm^3
• Polarizability: 34.760574 Å^3
• Polar Surface Area: 65.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.63
• LOG S: -3.25
• Polar Surface Area: 70.99 Å^2
• Rotatable Bonds: 5