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

• ChemBase编号: 531577
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: n1c(noc1CN1CC(C(=O)C)CCC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1noc(n1)CN1CCCC(C1)C(=O)C
• InChI: InChI=1S/C17H21N3O3/c1-12(21)14-4-3-9-20(10-14)11-16-18-17(19-23-16)13-5-7-15(22-2)8-6-13/h5-8,14H,3-4,9-11H2,1-2H3
• InChIKey: RTFGQDFVKUWXFF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.929337
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2079244
• LogD (pH = 7.4): 2.5452359
• Log P: 2.6796606
• 摩尔折射率: 98.1971 cm^3
• 极化性: 33.835037 Å^3
• 极化表面积: 68.46 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: 2.01
• LOG S: -1.45
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 4