[4-(piperidin-1-yl)oxan-4-yl]methanamine dihydrochloride

• ChemBase编号: 273413
• 分子式: C11H24Cl2N2O
• 平均质量: 271.22706
• 单一同位素质量: 270.12656876
• SMILES: N1(C2(CCOCC2)CN)CCCCC1.Cl.Cl
• Canonical SMILES: NCC1(CCOCC1)N1CCCCC1.Cl.Cl
• InChI: InChI=1S/C11H22N2O.2ClH/c12-10-11(4-8-14-9-5-11)13-6-2-1-3-7-13;;/h1-10,12H2;2*1H
• InChIKey: BWWAZMWGEUQJLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-(piperidin-1-yl)oxan-4-yl]methanamine dihydrochloride
• IUPAC传统名: [4-(piperidin-1-yl)oxan-4-yl]methanamine dihydrochloride
• 别名: [4-(piperidin-1-yl)oxan-4-yl]methanamine dihydrochloride

登记号

• MDL号: MFCD18483336
• PubChem SID: 164329323
• PubChem CID: 54592833

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.8406448
• LogD (pH = 7.4): -2.6765137
• Log P: 0.1285066
• 摩尔折射率: 58.445 cm^3
• 极化性: 23.27968 Å^3
• 极化表面积: 38.49 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 250 - 252°C
• 疏水性(logP): 0.415

产品相关信息

• 纯度: 95%