1-ethyl-4-(2-oxo-2-{3-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}ethyl)piperazine-2,3-dione

• ChemBase编号: 508844
• 分子式: C18H27N5O4
• 平均质量: 377.43808
• 单一同位素质量: 377.20630437
• SMILES: n1c(onc1C(C)C)C1CN(C(=O)CN2C(=O)C(=O)N(CC2)CC)CCC1
• Canonical SMILES: CCN1CCN(C(=O)C1=O)CC(=O)N1CCCC(C1)c1onc(n1)C(C)C
• InChI: InChI=1S/C18H27N5O4/c1-4-21-8-9-23(18(26)17(21)25)11-14(24)22-7-5-6-13(10-22)16-19-15(12(2)3)20-27-16/h12-13H,4-11H2,1-3H3
• InChIKey: UTRFIZSNBNVEKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-(2-oxo-2-{3-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}ethyl)piperazine-2,3-dione
• IUPAC传统名: 1-ethyl-4-{2-[3-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-2-oxoethyl}piperazine-2,3-dione
• 别名: 1-ethyl-4-{2-[3-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-2-oxoethyl}piperazine-2,3-dione

理论计算性质

JChem

• Acid pKa: 18.451254
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5111135
• LogD (pH = 7.4): 0.5111135
• Log P: 0.5111135
• 摩尔折射率: 98.6744 cm^3
• 极化性: 37.12315 Å^3
• 极化表面积: 99.85 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: -1.0
• LOG S: -2.41
• 极化表面积: 99.85 Å^2
• 可自由旋转的化学键: 5