4-hydroxy-4-(5-methylpyridin-2-yl)-N-[3-(4H-1,2,4-triazol-4-yl)phenyl]piperidine-1-carboxamide

• ChemBase编号: 761311
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: C(=O)(N1CCC(c2ncc(cc2)C)(CC1)O)Nc1cc(n2cnnc2)ccc1
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)Nc1cccc(c1)n1cnnc1
• InChI: InChI=1S/C20H22N6O2/c1-15-5-6-18(21-12-15)20(28)7-9-25(10-8-20)19(27)24-16-3-2-4-17(11-16)26-13-22-23-14-26/h2-6,11-14,28H,7-10H2,1H3,(H,24,27)
• InChIKey: OYNMVXGSKJLWQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-4-(5-methylpyridin-2-yl)-N-[3-(4H-1,2,4-triazol-4-yl)phenyl]piperidine-1-carboxamide
• IUPAC传统名: 4-hydroxy-4-(5-methylpyridin-2-yl)-N-[3-(1,2,4-triazol-4-yl)phenyl]piperidine-1-carboxamide
• 别名: 4-hydroxy-4-(5-methylpyridin-2-yl)-N-[3-(4H-1,2,4-triazol-4-yl)phenyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.999275
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6566507
• LogD (pH = 7.4): 0.7736406
• Log P: 0.7753763
• 摩尔折射率: 118.2945 cm^3
• 极化性: 40.26671 Å^3
• 极化表面积: 96.17 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: 5
• 质子供体: 2
• Log P: 0.32
• LOG S: -3.54
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 3