ethyl 2-(1-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-2-yl)acetate

• ChemBase编号: 396497
• 分子式: C14H23N3O4
• 平均质量: 297.35012
• 单一同位素质量: 297.16885623
• SMILES: n1c(onc1COC)CN1C(CC(=O)OCC)CCCC1
• Canonical SMILES: COCc1noc(n1)CN1CCCCC1CC(=O)OCC
• InChI: InChI=1S/C14H23N3O4/c1-3-20-14(18)8-11-6-4-5-7-17(11)9-13-15-12(10-19-2)16-21-13/h11H,3-10H2,1-2H3
• InChIKey: MJLPDQDSZBZOOL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.027016167
• LogD (pH = 7.4): 1.1050459
• Log P: 1.1810843
• 摩尔折射率: 77.7355 cm^3
• 极化性: 29.86484 Å^3
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.42
• LOG S: -1.57
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 8