2-(4-aminopiperidin-1-yl)acetic acid dihydrochloride

• ChemBase编号: 144164
• 分子式: C7H16Cl2N2O2
• 平均质量: 231.12014
• 单一同位素质量: 230.05888312
• SMILES: C1CN(CCC1N)CC(=O)O.Cl.Cl
• Canonical SMILES: NC1CCN(CC1)CC(=O)O.Cl.Cl
• InChI: InChI=1S/C7H14N2O2.2ClH/c8-6-1-3-9(4-2-6)5-7(10)11;;/h6H,1-5,8H2,(H,10,11);2*1H
• InChIKey: CAYADDNYDWMYBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-aminopiperidin-1-yl)acetic acid dihydrochloride
• IUPAC传统名: (4-aminopiperidin-1-yl)acetic acid dihydrochloride
• 别名: (4-Amino-1-piperidinyl)acetic acid dihydrochloride

登记号

• MDL号: MFCD13186272
• PubChem SID: 162238381
• PubChem CID: 53398811

理论计算性质

• Acid pKa: 1.8802444
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -6.3876762
• LogD (pH = 7.4): -4.686544
• Log P: -3.598207
• 摩尔折射率: 41.4545 cm^3
• 极化性: 16.48107 Å^3
• 极化表面积: 66.56 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): C7H16Cl2N2O2

详细说明

Sigma Aldrich - CBR00672

Other Notes
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