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

• ChemBase编号: 338594
• 分子式: C15H24N4O3
• 平均质量: 308.37606
• 单一同位素质量: 308.18484065
• SMILES: n1c(onc1CCOC)CN1CCC(N2C(=O)CCC2)CC1
• Canonical SMILES: COCCc1noc(n1)CN1CCC(CC1)N1CCCC1=O
• InChI: InChI=1S/C15H24N4O3/c1-21-10-6-13-16-14(22-17-13)11-18-8-4-12(5-9-18)19-7-2-3-15(19)20/h12H,2-11H2,1H3
• InChIKey: XJJSPGQZNREDAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1764786
• LogD (pH = 7.4): -0.16173829
• Log P: -0.10649592
• 摩尔折射率: 82.9386 cm^3
• 极化性: 31.330679 Å^3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.1
• LOG S: -2.67
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 6