1-cyclohexylpiperidine-4-carboxylic acid hydrochloride

• ChemBase编号: 15720
• 分子式: C12H22ClNO2
• 平均质量: 247.76158
• 单一同位素质量: 247.13390663
• SMILES: C1(N2CCC(CC2)C(=O)O)CCCCC1.Cl
• Canonical SMILES: OC(=O)C1CCN(CC1)C1CCCCC1.Cl
• InChI: InChI=1S/C12H21NO2.ClH/c14-12(15)10-6-8-13(9-7-10)11-4-2-1-3-5-11;/h10-11H,1-9H2,(H,14,15);1H
• InChIKey: QSDSQVBGBRWQQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexylpiperidine-4-carboxylic acid hydrochloride
• IUPAC传统名: 1-cyclohexylpiperidine-4-carboxylic acid hydrochloride
• 别名: 1-Cyclohexylpiperidine-4-carboxylic acid hydrochloride; 1-Cyclohexyl-4-piperidinecarboxylic acid hydrochloride

登记号

• MDL号: MFCD06800481
• PubChem SID: 160979027
• PubChem CID: 45075034

理论计算性质

• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 4.3382487
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6919538
• LogD (pH = 7.4): -0.66863114
• Log P: -0.6689447
• 摩尔折射率: 59.3842 cm^3
• 极化性: 23.412664 Å^3
• 极化表面积: 40.54 Å^2

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): C12H22ClNO2

详细说明

Sigma Aldrich - CBR00902

Other Notes
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