2-{1-[1-(furan-2-carbonyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}propan-2-ol

• ChemBase ID: 690832
• Molecular Formular: C15H20N4O3
• Molecular Mass: 304.3443
• Monoisotopic Mass: 304.15354052
• SMILES: c1(nnn(c1)C1CCN(C(=O)c2occc2)CC1)C(O)(C)C
• Canonical SMILES: O=C(c1ccco1)N1CCC(CC1)n1nnc(c1)C(O)(C)C
• InChI: InChI=1S/C15H20N4O3/c1-15(2,21)13-10-19(17-16-13)11-5-7-18(8-6-11)14(20)12-4-3-9-22-12/h3-4,9-11,21H,5-8H2,1-2H3
• InChIKey: YQSFTQGVYQQGRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[1-(furan-2-carbonyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}propan-2-ol
• IUPAC Traditional name: 2-{1-[1-(furan-2-carbonyl)piperidin-4-yl]-1,2,3-triazol-4-yl}propan-2-ol
• Synonyms: 2-{1-[1-(2-furoyl)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): 0.50400305
• LogD (pH = 7.4): 0.5040036
• Log P: 0.5040038
• Molar Refractivity: 91.603 cm^3
• Polarizability: 30.25505 Å^3
• Polar Surface Area: 84.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.21
• LOG S: -1.7
• Polar Surface Area: 84.39 Å^2
• Rotatable Bonds: 3