1-[4-(dimethylamino)piperidin-1-yl]-2-(piperidin-4-yl)ethan-1-one dihydrochloride

• ChemBase编号: 264800
• 分子式: C14H29Cl2N3O
• 平均质量: 326.30556
• 单一同位素质量: 325.16876792
• SMILES: N1(C(=O)CC2CCNCC2)CCC(CC1)N(C)C.Cl.Cl
• Canonical SMILES: CN(C1CCN(CC1)C(=O)CC1CCNCC1)C.Cl.Cl
• InChI: InChI=1S/C14H27N3O.2ClH/c1-16(2)13-5-9-17(10-6-13)14(18)11-12-3-7-15-8-4-12;;/h12-13,15H,3-11H2,1-2H3;2*1H
• InChIKey: ONPCCAIFVHOGBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(dimethylamino)piperidin-1-yl]-2-(piperidin-4-yl)ethan-1-one dihydrochloride
• IUPAC传统名: 1-[4-(dimethylamino)piperidin-1-yl]-2-(piperidin-4-yl)ethanone dihydrochloride
• 别名: 1-[4-(dimethylamino)piperidin-1-yl]-2-(piperidin-4-yl)ethan-1-one dihydrochloride

登记号

• MDL号: MFCD14705639
• PubChem SID: 164320710
• PubChem CID: 47002287

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -6.9043136
• LogD (pH = 7.4): -5.0776806
• Log P: -0.2639507
• 摩尔折射率: 74.7171 cm^3
• 极化性: 29.319347 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 187 - 189°C
• 疏水性(logP): -1.093

产品相关信息

• 纯度: 95%