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

• ChemBase编号: 412475
• 分子式: C15H24N4O3
• 平均质量: 308.37606
• 单一同位素质量: 308.18484065
• SMILES: n1c(C2CN(C(=O)CC2)CCN2CCOCC2)onc1CC
• Canonical SMILES: CCc1noc(n1)C1CCC(=O)N(C1)CCN1CCOCC1
• InChI: InChI=1S/C15H24N4O3/c1-2-13-16-15(22-17-13)12-3-4-14(20)19(11-12)6-5-18-7-9-21-10-8-18/h12H,2-11H2,1H3
• InChIKey: LBVPDQJNIJKIOH-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-(morpholin-4-yl)ethyl]piperidin-2-one
• IUPAC传统名: 5-(3-ethyl-1,2,4-oxadiazol-5-yl)-1-[2-(morpholin-4-yl)ethyl]piperidin-2-one
• 别名: 5-(3-ethyl-1,2,4-oxadiazol-5-yl)-1-[2-(4-morpholinyl)ethyl]-2-piperidinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.1431809
• LogD (pH = 7.4): 0.53845066
• Log P: 0.56006426
• 摩尔折射率: 82.6575 cm^3
• 极化性: 31.331642 Å^3
• 极化表面积: 71.7 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: 6
• 质子供体: 0
• Log P: -0.33
• LOG S: -2.48
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 5