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

• ChemBase ID: 827063
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: c1(nnn(c1)C1CCN(C(=O)Cc2ccccc2)CC1)C(O)(C)C
• Canonical SMILES: O=C(N1CCC(CC1)n1nnc(c1)C(O)(C)C)Cc1ccccc1
• InChI: InChI=1S/C18H24N4O2/c1-18(2,24)16-13-22(20-19-16)15-8-10-21(11-9-15)17(23)12-14-6-4-3-5-7-14/h3-7,13,15,24H,8-12H2,1-2H3
• InChIKey: OTIBVLBWRQGZAT-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-phenylethan-1-one
• IUPAC Traditional name: 1-{4-[4-(2-hydroxypropan-2-yl)-1,2,3-triazol-1-yl]piperidin-1-yl}-2-phenylethanone
• Synonyms: 2-{1-[1-(phenylacetyl)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): 1.4239217
• LogD (pH = 7.4): 1.4239223
• Log P: 1.4239225
• Molar Refractivity: 103.2635 cm^3
• Polarizability: 35.367176 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.54
• LOG S: -2.91
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 4