1-(4-methyl-1,3-oxazole-5-carbonyl)-N-(6-phenoxypyridin-3-yl)piperidine-4-carboxamide

• ChemBase编号: 497380
• 分子式: C22H22N4O4
• 平均质量: 406.43448
• 单一同位素质量: 406.1641052
• SMILES: c1(C(=O)N2CCC(C(=O)Nc3cnc(Oc4ccccc4)cc3)CC2)c(nco1)C
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)c1ocnc1C)Nc1ccc(nc1)Oc1ccccc1
• InChI: InChI=1S/C22H22N4O4/c1-15-20(29-14-24-15)22(28)26-11-9-16(10-12-26)21(27)25-17-7-8-19(23-13-17)30-18-5-3-2-4-6-18/h2-8,13-14,16H,9-12H2,1H3,(H,25,27)
• InChIKey: IDKGDGYPRXDDOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methyl-1,3-oxazole-5-carbonyl)-N-(6-phenoxypyridin-3-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-(4-methyl-1,3-oxazole-5-carbonyl)-N-(6-phenoxypyridin-3-yl)piperidine-4-carboxamide
• 别名: 1-[(4-methyl-1,3-oxazol-5-yl)carbonyl]-N-(6-phenoxy-3-pyridinyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.890324
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6489701
• LogD (pH = 7.4): 1.6489842
• Log P: 1.6489857
• 摩尔折射率: 111.1648 cm^3
• 极化性: 41.500435 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: 1.41
• LOG S: -5.0
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 5