4-(aminomethyl)-1-methylpiperidin-4-ol dihydrochloride

• ChemBase编号: 143960
• 分子式: C7H18Cl2N2O
• 平均质量: 217.13662
• 单一同位素质量: 216.07961857
• SMILES: CN1CCC(CC1)(CN)O.Cl.Cl
• Canonical SMILES: NCC1(O)CCN(CC1)C.Cl.Cl
• InChI: InChI=1S/C7H16N2O.2ClH/c1-9-4-2-7(10,6-8)3-5-9;;/h10H,2-6,8H2,1H3;2*1H
• InChIKey: UQJJNNUGMYSJET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(aminomethyl)-1-methylpiperidin-4-ol dihydrochloride
• IUPAC传统名: 4-(aminomethyl)-1-methylpiperidin-4-ol dihydrochloride
• 别名: 4-(Aminomethyl)-1-methylpiperidin-4-ol dihydrochloride

登记号

• MDL号: MFCD13186346
• PubChem SID: 162238177
• PubChem CID: 53398825

理论计算性质

• Acid pKa: 14.346878
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -7.5203137
• LogD (pH = 7.4): -5.064677
• Log P: -1.3649861
• 摩尔折射率: 41.5518 cm^3
• 极化性: 16.56564 Å^3
• 极化表面积: 49.49 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C7H18Cl2N2O

详细说明

Sigma Aldrich - CBR00701

Other Notes
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