3-ethyl-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-1,2-oxazole-5-carboxamide

• ChemBase编号: 407387
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: c1(C(=O)NC2CN(C3CCN(CC3)C)CCC2)onc(c1)CC
• Canonical SMILES: CCc1noc(c1)C(=O)NC1CCCN(C1)C1CCN(CC1)C
• InChI: InChI=1S/C17H28N4O2/c1-3-13-11-16(23-19-13)17(22)18-14-5-4-8-21(12-14)15-6-9-20(2)10-7-15/h11,14-15H,3-10,12H2,1-2H3,(H,18,22)
• InChIKey: OXVJHYOGGGYGIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-ethyl-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-1,2-oxazole-5-carboxamide
• 别名: 3-ethyl-N-(1'-methyl-1,4'-bipiperidin-3-yl)-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.58399
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.7525768
• LogD (pH = 7.4): -1.1896964
• Log P: 0.6750299
• 摩尔折射率: 91.2524 cm^3
• 极化性: 34.620052 Å^3
• 极化表面积: 61.61 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: 1.09
• LOG S: -2.16
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 3