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

• ChemBase编号: 583092
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: C(=O)(N1CCC(CC1)(c1cnccc1)O)Nc1ccc(c2n(cnn2)C)cc1
• Canonical SMILES: O=C(N1CCC(CC1)(O)c1cccnc1)Nc1ccc(cc1)c1nncn1C
• InChI: InChI=1S/C20H22N6O2/c1-25-14-22-24-18(25)15-4-6-17(7-5-15)23-19(27)26-11-8-20(28,9-12-26)16-3-2-10-21-13-16/h2-7,10,13-14,28H,8-9,11-12H2,1H3,(H,23,27)
• InChIKey: FOQJEGQDDUKCGQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.903113
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.18810001
• LogD (pH = 7.4): 0.24216947
• Log P: 0.2429164
• 摩尔折射率: 118.63 cm^3
• 极化性: 40.25907 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: 0.55
• LOG S: -2.43
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 3