ethyl 2-[1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)piperidin-2-yl]acetate

• ChemBase编号: 381716
• 分子式: C13H19N3O4
• 平均质量: 281.30766
• 单一同位素质量: 281.1375561
• SMILES: c1(C(=O)N2C(CC(=O)OCC)CCCC2)nonc1C
• Canonical SMILES: CCOC(=O)CC1CCCCN1C(=O)c1nonc1C
• InChI: InChI=1S/C13H19N3O4/c1-3-19-11(17)8-10-6-4-5-7-16(10)13(18)12-9(2)14-20-15-12/h10H,3-8H2,1-2H3
• InChIKey: MSMIGMXZRAKZJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)piperidin-2-yl]acetate
• IUPAC传统名: ethyl 2-[1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)piperidin-2-yl]acetate
• 别名: ethyl {1-[(4-methyl-1,2,5-oxadiazol-3-yl)carbonyl]-2-piperidinyl}acetate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5051353
• LogD (pH = 7.4): 0.5051353
• Log P: 0.5051353
• 摩尔折射率: 71.6338 cm^3
• 极化性: 26.808222 Å^3
• 极化表面积: 85.53 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: 0
• Log P: 1.46
• LOG S: -2.5
• 极化表面积: 85.53 Å^2
• 可自由旋转的化学键: 5