1-cyclopentylpiperidine-3-carboxylic acid hydrochloride

• ChemBase编号: 15728
• 分子式: C11H20ClNO2
• 平均质量: 233.735
• 单一同位素质量: 233.11825657
• SMILES: C1(N2CC(CCC2)C(=O)O)CCCC1.Cl
• Canonical SMILES: OC(=O)C1CCCN(C1)C1CCCC1.Cl
• InChI: InChI=1S/C11H19NO2.ClH/c13-11(14)9-4-3-7-12(8-9)10-5-1-2-6-10;/h9-10H,1-8H2,(H,13,14);1H
• InChIKey: LKYCEKPSYDBGAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentylpiperidine-3-carboxylic acid hydrochloride
• IUPAC传统名: 1-cyclopentylpiperidine-3-carboxylic acid hydrochloride
• 别名: 1-Cyclopentylpiperidine-3-carboxylic acid hydrochloride; 1-Cyclopentyl-3-piperidinecarboxylic acid hydrochloride

登记号

• MDL号: MFCD06800490
• PubChem SID: 160979035
• PubChem CID: 45075041

理论计算性质

• Acid pKa: 3.861173
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9649588
• LogD (pH = 7.4): -0.95711344
• Log P: -0.9571336
• 摩尔折射率: 54.6292 cm^3
• 极化性: 21.574009 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): C11H20ClNO2

详细说明

Sigma Aldrich - CBR00899

Other Notes
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