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

• ChemBase编号: 681160
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: n1c(onc1CC1CCN(CC1)C)c1c(C(=O)C)cccc1
• Canonical SMILES: CN1CCC(CC1)Cc1noc(n1)c1ccccc1C(=O)C
• InChI: InChI=1S/C17H21N3O2/c1-12(21)14-5-3-4-6-15(14)17-18-16(19-22-17)11-13-7-9-20(2)10-8-13/h3-6,13H,7-11H2,1-2H3
• InChIKey: PGLPWDCCDZCRDB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.392792
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7287846
• LogD (pH = 7.4): 0.9788561
• Log P: 2.444085
• 摩尔折射率: 97.1043 cm^3
• 极化性: 33.06398 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.72
• LOG S: -1.84
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4