1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methylpiperidin-3-amine hydrochloride

• ChemBase编号: 282327
• 分子式: C12H21ClN4O
• 平均质量: 272.77434
• 单一同位素质量: 272.14038899
• SMILES: n1c(onc1CN1CC(NC)CCC1)C1CC1.Cl
• Canonical SMILES: CNC1CCCN(C1)Cc1noc(n1)C1CC1.Cl
• InChI: InChI=1S/C12H20N4O.ClH/c1-13-10-3-2-6-16(7-10)8-11-14-12(17-15-11)9-4-5-9;/h9-10,13H,2-8H2,1H3;1H
• InChIKey: QPCKAPKUVZXKPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methylpiperidin-3-amine hydrochloride
• IUPAC传统名: 1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methylpiperidin-3-amine hydrochloride
• 别名: 1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methylpiperidin-3-amine hydrochloride

登记号

• MDL号: MFCD20441626
• PubChem SID: 180667858
• PubChem CID: 54595427

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2015145
• LogD (pH = 7.4): -1.4769531
• Log P: 1.1478959
• 摩尔折射率: 66.503 cm^3
• 极化性: 25.375387 Å^3
• 极化表面积: 54.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 0.343

产品相关信息

• 纯度: 95%