1-(3,4-diethoxyphenyl)-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 784564
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: c1(nc(no1)C)C1N(CC(=O)c2cc(c(cc2)OCC)OCC)CCCC1
• Canonical SMILES: CCOc1cc(ccc1OCC)C(=O)CN1CCCCC1c1onc(n1)C
• InChI: InChI=1S/C20H27N3O4/c1-4-25-18-10-9-15(12-19(18)26-5-2)17(24)13-23-11-7-6-8-16(23)20-21-14(3)22-27-20/h9-10,12,16H,4-8,11,13H2,1-3H3
• InChIKey: LMRCIMHNXZGCDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,4-diethoxyphenyl)-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 1-(3,4-diethoxyphenyl)-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethanone
• 别名: 1-(3,4-diethoxyphenyl)-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethanone

理论计算性质

JChem

• Acid pKa: 17.013008
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.6909742
• LogD (pH = 7.4): 2.8348818
• Log P: 2.8370628
• 摩尔折射率: 103.3808 cm^3
• 极化性: 39.274895 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: 2.93
• LOG S: -3.41
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 8