1-[2-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-5-methyl-5-phenylpiperidin-2-one

• ChemBase编号: 698219
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: n1c(onc1CC)CCN1C(=O)CCC(C1)(c1ccccc1)C
• Canonical SMILES: CCc1noc(n1)CCN1CC(C)(CCC1=O)c1ccccc1
• InChI: InChI=1S/C18H23N3O2/c1-3-15-19-16(23-20-15)10-12-21-13-18(2,11-9-17(21)22)14-7-5-4-6-8-14/h4-8H,3,9-13H2,1-2H3
• InChIKey: WSIHYBKZJWENGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-5-methyl-5-phenylpiperidin-2-one
• IUPAC传统名: 1-[2-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-5-methyl-5-phenylpiperidin-2-one
• 别名: 1-[2-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-5-methyl-5-phenylpiperidin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.130321
• LogD (pH = 7.4): 3.1303213
• Log P: 3.1303213
• 摩尔折射率: 89.2267 cm^3
• 极化性: 33.8477 Å^3
• 极化表面积: 59.23 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: 4
• 质子供体: 0
• Log P: 2.7
• LOG S: -4.42
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5