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

• ChemBase ID: 562760
• Molecular Formular: C18H25N5O2
• Molecular Mass: 343.4234
• Monoisotopic Mass: 343.20082507
• SMILES: c1(nnn(c1)C1CCN(C(=O)CCc2ccncc2)CC1)C(O)(C)C
• Canonical SMILES: O=C(N1CCC(CC1)n1nnc(c1)C(O)(C)C)CCc1ccncc1
• InChI: InChI=1S/C18H25N5O2/c1-18(2,25)16-13-23(21-20-16)15-7-11-22(12-8-15)17(24)4-3-14-5-9-19-10-6-14/h5-6,9-10,13,15,25H,3-4,7-8,11-12H2,1-2H3
• InChIKey: AKLYUPKGOXQGPU-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}-3-(pyridin-4-yl)propan-1-one
• IUPAC Traditional name: 1-{4-[4-(2-hydroxypropan-2-yl)-1,2,3-triazol-1-yl]piperidin-1-yl}-3-(pyridin-4-yl)propan-1-one
• Synonyms: 2-{1-[1-(3-pyridin-4-ylpropanoyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}propan-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.691056
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5342523
• LogD (pH = 7.4): 0.6490776
• Log P: 0.6508188
• Molar Refractivity: 105.7076 cm^3
• Polarizability: 36.322758 Å^3
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.6
• LOG S: -0.35
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 5