4-(5-methylpyridin-2-yl)-1-[6-(4H-1,2,4-triazol-4-yl)pyridine-2-carbonyl]piperidin-4-ol

• ChemBase ID: 564982
• Molecular Formular: C19H20N6O2
• Molecular Mass: 364.4011
• Monoisotopic Mass: 364.16477391
• SMILES: n1(c2nc(C(=O)N3CCC(c4ncc(cc4)C)(CC3)O)ccc2)cnnc1
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)c1cccc(n1)n1cnnc1
• InChI: InChI=1S/C19H20N6O2/c1-14-5-6-16(20-11-14)19(27)7-9-24(10-8-19)18(26)15-3-2-4-17(23-15)25-12-21-22-13-25/h2-6,11-13,27H,7-10H2,1H3
• InChIKey: JJFKDGNIQVENAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-methylpyridin-2-yl)-1-[6-(4H-1,2,4-triazol-4-yl)pyridine-2-carbonyl]piperidin-4-ol
• IUPAC Traditional name: 4-(5-methylpyridin-2-yl)-1-[6-(1,2,4-triazol-4-yl)pyridine-2-carbonyl]piperidin-4-ol
• Synonyms: 4-(5-methylpyridin-2-yl)-1-{[6-(4H-1,2,4-triazol-4-yl)pyridin-2-yl]carbonyl}piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.397559
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.3657955
• LogD (pH = 7.4): 0.4827525
• Log P: 0.4844872
• Molar Refractivity: 111.6178 cm^3
• Polarizability: 37.393127 Å^3
• Polar Surface Area: 97.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.03
• LOG S: -2.29
• Polar Surface Area: 97.03 Å^2
• Rotatable Bonds: 3