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

• ChemBase编号: 425400
• 分子式: C13H22N4O2
• 平均质量: 266.33938
• 单一同位素质量: 266.17427596
• SMILES: n1c(C2CN(C(=O)CC2)CCN(C)C)onc1CC
• Canonical SMILES: CCc1noc(n1)C1CCC(=O)N(C1)CCN(C)C
• InChI: InChI=1S/C13H22N4O2/c1-4-11-14-13(19-15-11)10-5-6-12(18)17(9-10)8-7-16(2)3/h10H,4-9H2,1-3H3
• InChIKey: BZETYAQBNHUSFK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.0298727
• LogD (pH = 7.4): -0.24714316
• Log P: 0.85265577
• 摩尔折射率: 73.583 cm^3
• 极化性: 27.655611 Å^3
• 极化表面积: 62.47 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: 5
• 质子供体: 0
• Log P: 0.07
• LOG S: -2.51
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5