(5-{1-[1-(pyrimidin-2-yl)piperidin-3-yl]-1H-1,2,3-triazol-4-yl}furan-2-yl)methanol

• ChemBase ID: 641689
• Molecular Formular: C16H18N6O2
• Molecular Mass: 326.35312
• Monoisotopic Mass: 326.14912385
• SMILES: c1(nnn(c1)C1CN(c2ncccn2)CCC1)c1oc(cc1)CO
• Canonical SMILES: OCc1ccc(o1)c1nnn(c1)C1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C16H18N6O2/c23-11-13-4-5-15(24-13)14-10-22(20-19-14)12-3-1-8-21(9-12)16-17-6-2-7-18-16/h2,4-7,10,12,23H,1,3,8-9,11H2
• InChIKey: ODQGCJMGIXZXGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-{1-[1-(pyrimidin-2-yl)piperidin-3-yl]-1H-1,2,3-triazol-4-yl}furan-2-yl)methanol
• IUPAC Traditional name: (5-{1-[1-(pyrimidin-2-yl)piperidin-3-yl]-1,2,3-triazol-4-yl}furan-2-yl)methanol
• Synonyms: {5-[1-(1-pyrimidin-2-ylpiperidin-3-yl)-1H-1,2,3-triazol-4-yl]-2-furyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.679217
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.3946557
• LogD (pH = 7.4): 1.3967812
• Log P: 1.3968086
• Molar Refractivity: 99.506 cm^3
• Polarizability: 33.909027 Å^3
• Polar Surface Area: 93.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.89
• LOG S: -2.34
• Polar Surface Area: 93.1 Å^2
• Rotatable Bonds: 4