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

• ChemBase ID: 852336
• Molecular Formular: C14H24N4O2
• Molecular Mass: 280.36596
• Monoisotopic Mass: 280.18992603
• SMILES: c1(nnn(c1)C1CCN(C(=O)C(C)C)CC1)C(O)(C)C
• Canonical SMILES: O=C(N1CCC(CC1)n1nnc(c1)C(O)(C)C)C(C)C
• InChI: InChI=1S/C14H24N4O2/c1-10(2)13(19)17-7-5-11(6-8-17)18-9-12(15-16-18)14(3,4)20/h9-11,20H,5-8H2,1-4H3
• InChIKey: PTRLSWZRTFQZLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[4-(2-hydroxypropan-2-yl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}-2-methylpropan-1-one
• IUPAC Traditional name: 1-{4-[4-(2-hydroxypropan-2-yl)-1,2,3-triazol-1-yl]piperidin-1-yl}-2-methylpropan-1-one
• Synonyms: 2-[1-(1-isobutyrylpiperidin-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): 0.83310384
• LogD (pH = 7.4): 0.8331046
• Log P: 0.83310485
• Molar Refractivity: 87.743 cm^3
• Polarizability: 29.480644 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.36
• LOG S: -1.39
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 3