4-[(dimethylamino)methyl]piperidin-4-ol dihydrochloride

• ChemBase编号: 144398
• 分子式: C8H20Cl2N2O
• 平均质量: 231.1632
• 单一同位素质量: 230.09526863
• SMILES: CN(C)CC1(CCNCC1)O.Cl.Cl
• Canonical SMILES: CN(CC1(O)CCNCC1)C.Cl.Cl
• InChI: InChI=1S/C8H18N2O.2ClH/c1-10(2)7-8(11)3-5-9-6-4-8;;/h9,11H,3-7H2,1-2H3;2*1H
• InChIKey: MYISEZLKOWOGFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(dimethylamino)methyl]piperidin-4-ol dihydrochloride
• IUPAC传统名: 4-[(dimethylamino)methyl]piperidin-4-ol dihydrochloride
• 别名: 4-[(Dimethylamino)methyl]-4-piperidinol dihydrochloride

登记号

• MDL号: MFCD18428078
• PubChem SID: 162238613
• PubChem CID: 19382216

理论计算性质

• Acid pKa: 14.332281
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -7.4967914
• LogD (pH = 7.4): -5.229497
• Log P: -0.93240565
• 摩尔折射率: 46.3264 cm^3
• 极化性: 18.407972 Å^3
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C8H20Cl2N2O

详细说明

Sigma Aldrich - CBR00970

Analysis Note
may contain up to 0.5 eq water
Other Notes
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