1-(1,3-oxazole-5-carbonyl)-N-(6-phenoxypyridin-3-yl)piperidine-2-carboxamide

• ChemBase编号: 704764
• 分子式: C21H20N4O4
• 平均质量: 392.4079
• 单一同位素质量: 392.14845514
• SMILES: N1(C(=O)c2ocnc2)C(C(=O)Nc2cnc(Oc3ccccc3)cc2)CCCC1
• Canonical SMILES: O=C(C1CCCCN1C(=O)c1cnco1)Nc1ccc(nc1)Oc1ccccc1
• InChI: InChI=1S/C21H20N4O4/c26-20(17-8-4-5-11-25(17)21(27)18-13-22-14-28-18)24-15-9-10-19(23-12-15)29-16-6-2-1-3-7-16/h1-3,6-7,9-10,12-14,17H,4-5,8,11H2,(H,24,26)
• InChIKey: AVZZVQFHVYLICO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,3-oxazole-5-carbonyl)-N-(6-phenoxypyridin-3-yl)piperidine-2-carboxamide
• IUPAC传统名: 1-(1,3-oxazole-5-carbonyl)-N-(6-phenoxypyridin-3-yl)piperidine-2-carboxamide
• 别名: 1-(1,3-oxazol-5-ylcarbonyl)-N-(6-phenoxypyridin-3-yl)piperidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.347036
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9847951
• LogD (pH = 7.4): 1.9848058
• Log P: 1.9848107
• 摩尔折射率: 106.1633 cm^3
• 极化性: 39.74028 Å^3
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.67
• LOG S: -2.63
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 5