1-{1-[1-(6-methoxypyrimidin-4-yl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}ethan-1-ol

• ChemBase ID: 332573
• Molecular Formular: C14H20N6O2
• Molecular Mass: 304.3476
• Monoisotopic Mass: 304.16477391
• SMILES: n1nc(cn1C1CCN(c2cc(ncn2)OC)CC1)C(O)C
• Canonical SMILES: COc1ncnc(c1)N1CCC(CC1)n1nnc(c1)C(O)C
• InChI: InChI=1S/C14H20N6O2/c1-10(21)12-8-20(18-17-12)11-3-5-19(6-4-11)13-7-14(22-2)16-9-15-13/h7-11,21H,3-6H2,1-2H3
• InChIKey: VDUJNCNTRKHLHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[1-(6-methoxypyrimidin-4-yl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}ethan-1-ol
• IUPAC Traditional name: 1-{1-[1-(6-methoxypyrimidin-4-yl)piperidin-4-yl]-1,2,3-triazol-4-yl}ethanol
• Synonyms: 1-{1-[1-(6-methoxy-4-pyrimidinyl)-4-piperidinyl]-1H-1,2,3-triazol-4-yl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.81668
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.8584981
• LogD (pH = 7.4): 0.92781496
• Log P: 0.92877614
• Molar Refractivity: 93.8101 cm^3
• Polarizability: 30.484959 Å^3
• Polar Surface Area: 89.19 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: 0.15
• LOG S: -2.86
• Polar Surface Area: 89.19 Å^2
• Rotatable Bonds: 4