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

• ChemBase ID: 850163
• Molecular Formular: C15H24N4O2
• Molecular Mass: 292.37666
• Monoisotopic Mass: 292.18992603
• SMILES: c1(nnn(c1)C1CCN(C(=O)CC2CC2)CC1)C(O)(C)C
• Canonical SMILES: O=C(N1CCC(CC1)n1nnc(c1)C(O)(C)C)CC1CC1
• InChI: InChI=1S/C15H24N4O2/c1-15(2,21)13-10-19(17-16-13)12-5-7-18(8-6-12)14(20)9-11-3-4-11/h10-12,21H,3-9H2,1-2H3
• InChIKey: JWPPRLHTJBAODL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-1-{4-[4-(2-hydroxypropan-2-yl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 2-cyclopropyl-1-{4-[4-(2-hydroxypropan-2-yl)-1,2,3-triazol-1-yl]piperidin-1-yl}ethanone
• Synonyms: 2-{1-[1-(cyclopropylacetyl)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): 0.5579794
• LogD (pH = 7.4): 0.55798024
• Log P: 0.5579805
• Molar Refractivity: 90.5159 cm^3
• Polarizability: 30.59646 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: -1.23
• LOG S: -1.59
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 4