4-(4-methyl-4H-1,2,4-triazol-3-yl)-N-(6-phenoxypyridin-3-yl)piperidine-1-carboxamide

• ChemBase编号: 719622
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: C(=O)(N1CCC(c2n(cnn2)C)CC1)Nc1cnc(Oc2ccccc2)cc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nncn1C)Nc1ccc(nc1)Oc1ccccc1
• InChI: InChI=1S/C20H22N6O2/c1-25-14-22-24-19(25)15-9-11-26(12-10-15)20(27)23-16-7-8-18(21-13-16)28-17-5-3-2-4-6-17/h2-8,13-15H,9-12H2,1H3,(H,23,27)
• InChIKey: BOENSANDZIDKQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methyl-4H-1,2,4-triazol-3-yl)-N-(6-phenoxypyridin-3-yl)piperidine-1-carboxamide
• IUPAC传统名: 4-(4-methyl-1,2,4-triazol-3-yl)-N-(6-phenoxypyridin-3-yl)piperidine-1-carboxamide
• 别名: 4-(4-methyl-4H-1,2,4-triazol-3-yl)-N-(6-phenoxypyridin-3-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.345532
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7391803
• LogD (pH = 7.4): 1.7393495
• Log P: 1.7393564
• 摩尔折射率: 108.0931 cm^3
• 极化性: 39.71806 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.9
• LOG S: -2.73
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 4