2-[1-(1-{furo[3,2-c]pyridin-4-yl}piperidin-4-yl)-1H-1,2,3-triazol-4-yl]propan-2-ol

• ChemBase ID: 692888
• Molecular Formular: C17H21N5O2
• Molecular Mass: 327.38094
• Monoisotopic Mass: 327.16952494
• SMILES: c1(nnn(c1)C1CCN(c2c3c(occ3)ccn2)CC1)C(O)(C)C
• Canonical SMILES: CC(c1nnn(c1)C1CCN(CC1)c1nccc2c1cco2)(O)C
• InChI: InChI=1S/C17H21N5O2/c1-17(2,23)15-11-22(20-19-15)12-4-8-21(9-5-12)16-13-6-10-24-14(13)3-7-18-16/h3,6-7,10-12,23H,4-5,8-9H2,1-2H3
• InChIKey: JVYHETLDVKYUHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(1-{furo[3,2-c]pyridin-4-yl}piperidin-4-yl)-1H-1,2,3-triazol-4-yl]propan-2-ol
• IUPAC Traditional name: 2-[1-(1-{furo[3,2-c]pyridin-4-yl}piperidin-4-yl)-1,2,3-triazol-4-yl]propan-2-ol
• Synonyms: 2-[1-(1-furo[3,2-c]pyridin-4-yl-4-piperidinyl)-1H-1,2,3-triazol-4-yl]-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.691056
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5447527
• LogD (pH = 7.4): 1.7854882
• Log P: 1.7897171
• Molar Refractivity: 101.7666 cm^3
• Polarizability: 35.018562 Å^3
• Polar Surface Area: 80.21 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: 0.93
• LOG S: -2.38
• Polar Surface Area: 80.21 Å^2
• Rotatable Bonds: 3