4-{2-[(2H10)piperidin-1-ylmethyl]propanoyl}benzoic acid hydrochloride

• ChemBase编号: 178713
• 分子式: C16H22ClNO3
• 平均质量: 311.80378
• 单一同位素质量: 311.12882125
• SMILES: Cl.c1cc(ccc1C(=O)C(CN1CCCCC1)C)C(=O)O
• Canonical SMILES: CC(C(=O)c1ccc(cc1)C(=O)O)CN1CCCCC1.Cl
• InChI: InChI=1S/C16H21NO3.ClH/c1-12(11-17-9-3-2-4-10-17)15(18)13-5-7-14(8-6-13)16(19)20;/h5-8,12H,2-4,9-11H2,1H3,(H,19,20);1H
• InChIKey: GUAJJTOXILPRMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[(^2H₁₀)piperidin-1-ylmethyl]propanoyl}benzoic acid hydrochloride
• IUPAC传统名: 4-{2-[(^2H₁₀)piperidin-1-ylmethyl]propanoyl}benzoic acid hydrochloride
• 别名: 4-[2-Methyl-1-oxo-3-(1-piperidinyl-d10)propyl]benzoic Acid Hydrochloride Hydrate; Tolperisone 4-Carboxylic Acid-d10 Hydrochloride Hydrate

登记号

• PubChem SID: 164234623
• PubChem CID: 71752613

理论计算性质

• Acid pKa: 3.5670633
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.022430707
• LogD (pH = 7.4): -0.034325775
• Log P: -0.020028293
• 摩尔折射率: 78.5619 cm^3
• 极化性: 30.07484 Å^3
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - T535487

A labelled metabolite of Tolperisone (T535475).

参考文献

• Shiozawa, A., et al.: Eur. J. Med. Chem. Chim. Ther., 30, 85 (1995)