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

• ChemBase编号: 853213
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: n1c(noc1CN1CCC(N2C(=O)CCC2)CC1)c1cnccc1
• Canonical SMILES: O=C1CCCN1C1CCN(CC1)Cc1onc(n1)c1cccnc1
• InChI: InChI=1S/C17H21N5O2/c23-16-4-2-8-22(16)14-5-9-21(10-6-14)12-15-19-17(20-24-15)13-3-1-7-18-11-13/h1,3,7,11,14H,2,4-6,8-10,12H2
• InChIKey: SMHQEZFYUFNZNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-yl)pyrrolidin-2-one
• IUPAC传统名: 1-(1-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-yl)pyrrolidin-2-one
• 别名: 1-{1-[(3-pyridin-3-yl-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): -0.9122139
• LogD (pH = 7.4): 0.41329506
• Log P: 0.541866
• 摩尔折射率: 100.4156 cm^3
• 极化性: 34.527184 Å^3
• 极化表面积: 75.36 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: 1.33
• LOG S: -2.72
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 4