1-(piperidin-1-yl)cyclohexane-1-carboxylic acid hydrochloride

• ChemBase编号: 143683
• 分子式: C12H22ClNO2
• 平均质量: 247.76158
• 单一同位素质量: 247.13390663
• SMILES: C1CCC(CC1)(C(=O)O)N1CCCCC1.Cl
• Canonical SMILES: OC(=O)C1(CCCCC1)N1CCCCC1.Cl
• InChI: InChI=1S/C12H21NO2.ClH/c14-11(15)12(7-3-1-4-8-12)13-9-5-2-6-10-13;/h1-10H2,(H,14,15);1H
• InChIKey: LYYMCNHLEMRAHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(piperidin-1-yl)cyclohexane-1-carboxylic acid hydrochloride
• IUPAC传统名: 1-(piperidin-1-yl)cyclohexane-1-carboxylic acid hydrochloride
• 别名: 1-Piperidin-1-ylcyclohexanecarboxylic acid hydrochloride

登记号

• MDL号: MFCD13186351
• PubChem SID: 162237900
• PubChem CID: 53398911

理论计算性质

• Acid pKa: 1.9577976
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.18497293
• LogD (pH = 7.4): -0.18492398
• Log P: -0.18489352
• 摩尔折射率: 59.2687 cm^3
• 极化性: 23.412664 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

产品相关信息

• Empirical Formula (Hill Notation): C12H22ClNO2

详细说明

Sigma Aldrich - CBR00948

Other Notes
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