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

• ChemBase编号: 564982
• 分子式: C19H20N6O2
• 平均质量: 364.4011
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 4-(5-methylpyridin-2-yl)-1-[6-(4H-1,2,4-triazol-4-yl)pyridine-2-carbonyl]piperidin-4-ol
• IUPAC传统名: 4-(5-methylpyridin-2-yl)-1-[6-(1,2,4-triazol-4-yl)pyridine-2-carbonyl]piperidin-4-ol
• 别名: 4-(5-methylpyridin-2-yl)-1-{[6-(4H-1,2,4-triazol-4-yl)pyridin-2-yl]carbonyl}piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.397559
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.3657955
• LogD (pH = 7.4): 0.4827525
• Log P: 0.4844872
• 摩尔折射率: 111.6178 cm^3
• 极化性: 37.393127 Å^3
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.03
• LOG S: -2.29
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 3