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

• ChemBase编号: 609406
• 分子式: C21H20N4O4
• 平均质量: 392.4079
• 单一同位素质量: 392.14845514
• SMILES: N1(C(=O)c2nocc2)C(C(=O)Nc2cnc(Oc3ccccc3)cc2)CCCC1
• Canonical SMILES: O=C(C1CCCCN1C(=O)c1nocc1)Nc1ccc(nc1)Oc1ccccc1
• InChI: InChI=1S/C21H20N4O4/c26-20(18-8-4-5-12-25(18)21(27)17-11-13-28-24-17)23-15-9-10-19(22-14-15)29-16-6-2-1-3-7-16/h1-3,6-7,9-11,13-14,18H,4-5,8,12H2,(H,23,26)
• InChIKey: ZFYMJJHSOFCHBK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.347047
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8732984
• LogD (pH = 7.4): 2.8733091
• Log P: 2.873314
• 摩尔折射率: 106.6464 cm^3
• 极化性: 39.745113 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: 0.63
• LOG S: -2.6
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 5