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

• ChemBase编号: 544769
• 分子式: C23H24N4O4
• 平均质量: 420.46106
• 单一同位素质量: 420.17975527
• SMILES: c1(C(=O)N2CCC(C(=O)Nc3cnc(Oc4ccccc4)cc3)CC2)ncoc1CC
• Canonical SMILES: CCc1ocnc1C(=O)N1CCC(CC1)C(=O)Nc1ccc(nc1)Oc1ccccc1
• InChI: InChI=1S/C23H24N4O4/c1-2-19-21(25-15-30-19)23(29)27-12-10-16(11-13-27)22(28)26-17-8-9-20(24-14-17)31-18-6-4-3-5-7-18/h3-9,14-16H,2,10-13H2,1H3,(H,26,28)
• InChIKey: HQPJPLIGDHOUOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-ethyl-1,3-oxazole-4-carbonyl)-N-(6-phenoxypyridin-3-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-(5-ethyl-1,3-oxazole-4-carbonyl)-N-(6-phenoxypyridin-3-yl)piperidine-4-carboxamide
• 别名: 1-[(5-ethyl-1,3-oxazol-4-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): 2.705533
• LogD (pH = 7.4): 2.7055469
• Log P: 2.7055485
• 摩尔折射率: 115.9975 cm^3
• 极化性: 43.335175 Å^3
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.94
• LOG S: -5.25
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 5