2-(1-ethylpiperidin-4-yl)-N-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}acetamide

• ChemBase编号: 710149
• 分子式: C16H28N4O2
• 平均质量: 308.41912
• 单一同位素质量: 308.22122616
• SMILES: n1c(noc1CCNC(=O)CC1CCN(CC1)CC)C(C)C
• Canonical SMILES: CCN1CCC(CC1)CC(=O)NCCc1onc(n1)C(C)C
• InChI: InChI=1S/C16H28N4O2/c1-4-20-9-6-13(7-10-20)11-14(21)17-8-5-15-18-16(12(2)3)19-22-15/h12-13H,4-11H2,1-3H3,(H,17,21)
• InChIKey: YOPQRONSAIWOJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-ethylpiperidin-4-yl)-N-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}acetamide
• IUPAC传统名: 2-(1-ethylpiperidin-4-yl)-N-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)ethyl]acetamide
• 别名: 2-(1-ethyl-4-piperidinyl)-N-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.4415655
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.469389
• LogD (pH = 7.4): 0.16756259
• Log P: 1.8233829
• 摩尔折射率: 87.4935 cm^3
• 极化性: 33.159954 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.09
• LOG S: -2.38
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 7