ethyl 1-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]piperidine-3-carboxylate

• ChemBase编号: 473420
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: n1c(onc1C)c1cnc(N2CC(C(=O)OCC)CCC2)cc1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)c1ccc(cn1)c1onc(n1)C
• InChI: InChI=1S/C16H20N4O3/c1-3-22-16(21)13-5-4-8-20(10-13)14-7-6-12(9-17-14)15-18-11(2)19-23-15/h6-7,9,13H,3-5,8,10H2,1-2H3
• InChIKey: HQZDIDGSKCOXGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]piperidine-3-carboxylate
• 别名: ethyl 1-[5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-3-piperidinecarboxylate

理论计算性质

Provided by Chembridge

• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 6
• 质子供体: 0
• Log P: 2.4
• LOG S: -4.49

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5334227
• LogD (pH = 7.4): 2.5908148
• Log P: 2.5916002
• 摩尔折射率: 96.7309 cm^3
• 极化性: 32.5211 Å^3
• 极化表面积: 81.35 Å^2