1-(propan-2-yl)piperidine-3-carboxylic acid hydrochloride

• ChemBase编号: 15726
• 分子式: C9H18ClNO2
• 平均质量: 207.69772
• 单一同位素质量: 207.1026065
• SMILES: C(N1CC(CCC1)C(=O)O)(C)C.Cl
• Canonical SMILES: OC(=O)C1CCCN(C1)C(C)C.Cl
• InChI: InChI=1S/C9H17NO2.ClH/c1-7(2)10-5-3-4-8(6-10)9(11)12;/h7-8H,3-6H2,1-2H3,(H,11,12);1H
• InChIKey: AYFNNEQQHBWBAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(propan-2-yl)piperidine-3-carboxylic acid hydrochloride
• IUPAC传统名: 1-isopropylpiperidine-3-carboxylic acid hydrochloride
• 别名: 1-Isopropylpiperidine-3-carboxylic acid hydrochloride; 1-Isopropylpiperidine-3-carboxylic acid hydrochloride

登记号

• MDL号: MFCD06800892
• PubChem SID: 160979033
• PubChem CID: 45075039

理论计算性质

• Acid pKa: 3.9320154
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.547326
• LogD (pH = 7.4): -1.5384077
• Log P: -1.5382508
• 摩尔折射率: 47.3834 cm^3
• 极化性: 18.621471 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• Empirical Formula (Hill Notation): C9H18ClNO2

详细说明

Sigma Aldrich - CBR00798

Other Notes
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