N-(2-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}thiophen-3-yl)acetamide

• ChemBase编号: 520098
• 分子式: C15H20N4O2S
• 平均质量: 320.4099
• 单一同位素质量: 320.1306969
• SMILES: c1(c2c(NC(=O)C)ccs2)nc(no1)CC1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)Cc1noc(n1)c1sccc1NC(=O)C
• InChI: InChI=1S/C15H20N4O2S/c1-10(20)16-12-5-8-22-14(12)15-17-13(18-21-15)9-11-3-6-19(2)7-4-11/h5,8,11H,3-4,6-7,9H2,1-2H3,(H,16,20)
• InChIKey: JPVREOHMAHJSRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}thiophen-3-yl)acetamide
• IUPAC传统名: N-(2-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}thiophen-3-yl)acetamide
• 别名: N-(2-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}-3-thienyl)acetamide

理论计算性质

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.42
• LOG S: -3.6
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 4

JChem

• 质子供体: 1
• LogD (pH = 5.5): -1.2278261
• LogD (pH = 7.4): 0.48099327
• Log P: 1.9424163
• 摩尔折射率: 98.4544 cm^3
• 极化性: 32.919724 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 12.087497
• 质子受体: 4