5-(3-ethyl-1,2,4-oxadiazol-5-yl)-1-[2-(4-methoxyphenyl)ethyl]piperidin-2-one

• ChemBase编号: 498005
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: n1c(C2CN(C(=O)CC2)CCc2ccc(cc2)OC)onc1CC
• Canonical SMILES: CCc1noc(n1)C1CCC(=O)N(C1)CCc1ccc(cc1)OC
• InChI: InChI=1S/C18H23N3O3/c1-3-16-19-18(24-20-16)14-6-9-17(22)21(12-14)11-10-13-4-7-15(23-2)8-5-13/h4-5,7-8,14H,3,6,9-12H2,1-2H3
• InChIKey: AQBUVMLIALLKMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6558447
• LogD (pH = 7.4): 2.6558447
• Log P: 2.6558447
• 摩尔折射率: 91.3947 cm^3
• 极化性: 34.541912 Å^3
• 极化表面积: 68.46 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: 5
• 质子供体: 0
• Log P: 2.02
• LOG S: -3.33
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6