1-ethyl-5-{3-[(4-methylpiperazin-1-yl)methyl]-1,2,4-oxadiazol-5-yl}piperidin-2-one

• ChemBase编号: 542396
• 分子式: C15H25N5O2
• 平均质量: 307.3913
• 单一同位素质量: 307.20082507
• SMILES: n1c(C2CN(C(=O)CC2)CC)onc1CN1CCN(CC1)C
• Canonical SMILES: CCN1CC(CCC1=O)c1onc(n1)CN1CCN(CC1)C
• InChI: InChI=1S/C15H25N5O2/c1-3-20-10-12(4-5-14(20)21)15-16-13(17-22-15)11-19-8-6-18(2)7-9-19/h12H,3-11H2,1-2H3
• InChIKey: XJVGRNAGWAINEF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.8625327
• LogD (pH = 7.4): -0.16902092
• Log P: 0.27030778
• 摩尔折射率: 85.1647 cm^3
• 极化性: 32.20923 Å^3
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.43
• LOG S: -2.38
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 4