N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-(piperidin-4-yl)acetamide hydrochloride

• ChemBase编号: 62225
• 分子式: C11H19ClN4O2
• 平均质量: 274.74716
• 单一同位素质量: 274.11965355
• SMILES: c1(nonc1C)CNC(=O)CC1CCNCC1.Cl
• Canonical SMILES: O=C(CC1CCNCC1)NCc1nonc1C.Cl
• InChI: InChI=1S/C11H18N4O2.ClH/c1-8-10(15-17-14-8)7-13-11(16)6-9-2-4-12-5-3-9;/h9,12H,2-7H2,1H3,(H,13,16);1H
• InChIKey: LUUCUVMHYRGBNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-(piperidin-4-yl)acetamide hydrochloride
• IUPAC传统名: N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-(piperidin-4-yl)acetamide hydrochloride
• 别名: N-(4-Methyl-furazan-3-ylmethyl)-2-piperidin-4-yl-acetamide hydrochloride

登记号

• MDL号: MFCD21605853
• PubChem SID: 162027964
• PubChem CID: 71298597

理论计算性质

• LogD (pH = 5.5): -4.2096677
• LogD (pH = 7.4): -3.5440724
• Log P: -0.9882724
• 摩尔折射率: 63.4218 cm^3
• 极化性: 23.997358 Å^3
• 极化表面积: 80.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.664018
• 质子受体: 4
• 质子供体: 2

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false