4,4,4-trifluoro-1-{4-[4-(2-hydroxypropan-2-yl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}butan-1-one

• ChemBase ID: 506941
• Molecular Formular: C14H21F3N4O2
• Molecular Mass: 334.3373496
• Monoisotopic Mass: 334.16166059
• SMILES: c1(nnn(c1)C1CCN(C(=O)CCC(F)(F)F)CC1)C(O)(C)C
• Canonical SMILES: O=C(N1CCC(CC1)n1nnc(c1)C(O)(C)C)CCC(F)(F)F
• InChI: InChI=1S/C14H21F3N4O2/c1-13(2,23)11-9-21(19-18-11)10-4-7-20(8-5-10)12(22)3-6-14(15,16)17/h9-10,23H,3-8H2,1-2H3
• InChIKey: XWOFPKPEKVFXLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,4-trifluoro-1-{4-[4-(2-hydroxypropan-2-yl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}butan-1-one
• IUPAC Traditional name: 4,4,4-trifluoro-1-{4-[4-(2-hydroxypropan-2-yl)-1,2,3-triazol-1-yl]piperidin-1-yl}butan-1-one
• Synonyms: 2-{1-[1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}propan-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.691056
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9248479
• LogD (pH = 7.4): 0.92484856
• Log P: 0.9248488
• Molar Refractivity: 88.5528 cm^3
• Polarizability: 28.932322 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.74
• LOG S: -1.47
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 4