5-[3-(thiophen-3-ylmethyl)-1,2,4-oxadiazol-5-yl]piperidin-2-one

• ChemBase编号: 710127
• 分子式: C12H13N3O2S
• 平均质量: 263.31552
• 单一同位素质量: 263.07284767
• SMILES: n1c(onc1Cc1cscc1)C1CNC(=O)CC1
• Canonical SMILES: O=C1CCC(CN1)c1onc(n1)Cc1cscc1
• InChI: InChI=1S/C12H13N3O2S/c16-11-2-1-9(6-13-11)12-14-10(15-17-12)5-8-3-4-18-7-8/h3-4,7,9H,1-2,5-6H2,(H,13,16)
• InChIKey: DDJOLDUCASQOKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(thiophen-3-ylmethyl)-1,2,4-oxadiazol-5-yl]piperidin-2-one
• IUPAC传统名: 5-[3-(thiophen-3-ylmethyl)-1,2,4-oxadiazol-5-yl]piperidin-2-one
• 别名: 5-[3-(3-thienylmethyl)-1,2,4-oxadiazol-5-yl]-2-piperidinone

理论计算性质

JChem

• Acid pKa: 13.531927
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5108496
• LogD (pH = 7.4): 1.5108494
• Log P: 1.5108496
• 摩尔折射率: 67.868 cm^3
• 极化性: 25.224184 Å^3
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.21
• LOG S: -2.61
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 3