5-(3-ethyl-1,2,4-oxadiazol-5-yl)-1-(3-phenylpropyl)piperidin-2-one

• ChemBase编号: 397987
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: n1c(C2CN(C(=O)CC2)CCCc2ccccc2)onc1CC
• Canonical SMILES: CCc1noc(n1)C1CCC(=O)N(C1)CCCc1ccccc1
• InChI: InChI=1S/C18H23N3O2/c1-2-16-19-18(23-20-16)15-10-11-17(22)21(13-15)12-6-9-14-7-4-3-5-8-14/h3-5,7-8,15H,2,6,9-13H2,1H3
• InChIKey: HJMYFFCKKOGUMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-ethyl-1,2,4-oxadiazol-5-yl)-1-(3-phenylpropyl)piperidin-2-one
• IUPAC传统名: 5-(3-ethyl-1,2,4-oxadiazol-5-yl)-1-(3-phenylpropyl)piperidin-2-one
• 别名: 5-(3-ethyl-1,2,4-oxadiazol-5-yl)-1-(3-phenylpropyl)-2-piperidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.272168
• LogD (pH = 7.4): 3.272168
• Log P: 3.272168
• 摩尔折射率: 89.5325 cm^3
• 极化性: 33.848576 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.54
• LOG S: -3.65
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 6