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

• ChemBase编号: 698861
• 分子式: C17H20ClN3O2
• 平均质量: 333.8126
• 单一同位素质量: 333.12440458
• SMILES: n1c(C2CN(C(=O)CC2)CCc2ccc(Cl)cc2)onc1CC
• Canonical SMILES: CCc1noc(n1)C1CCC(=O)N(C1)CCc1ccc(cc1)Cl
• InChI: InChI=1S/C17H20ClN3O2/c1-2-15-19-17(23-20-15)13-5-8-16(22)21(11-13)10-9-12-3-6-14(18)7-4-12/h3-4,6-7,13H,2,5,8-11H2,1H3
• InChIKey: QRVPEJNYIVEVOL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.416117
• LogD (pH = 7.4): 3.416117
• Log P: 3.416117
• 摩尔折射率: 89.7363 cm^3
• 极化性: 33.904984 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: -3.94
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5