2-methyl-1-(4-methylphenyl)-3-(piperidin-1-yl)propan-1-one hydrochloride

• ChemBase编号: 178710
• 分子式: C16H24ClNO
• 平均质量: 281.82086
• 单一同位素质量: 281.15464207
• SMILES: c1cc(ccc1C(=O)C(CN1CCCCC1)C)C.Cl
• Canonical SMILES: CC(C(=O)c1ccc(cc1)C)CN1CCCCC1.Cl
• InChI: InChI=1S/C16H23NO.ClH/c1-13-6-8-15(9-7-13)16(18)14(2)12-17-10-4-3-5-11-17;/h6-9,14H,3-5,10-12H2,1-2H3;1H
• InChIKey: ZBUVYROEHQQAKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-(4-methylphenyl)-3-(piperidin-1-yl)propan-1-one hydrochloride
• IUPAC传统名: tolperisone hydrochloride
• 别名: 2-Methyl-1-(4-methylphenyl)-3-(1-piperidinyl)-1-propanone Hydrochloride; 2,4'-Dimethyl-3-piperidino-propiophenone Hydrochloride; 2,4'-Dimethyl-3-piperidinopropiophenone Hydrochloride; Abbsa; Arantoick; Atmosgen; Besnoline; Isocalm; Kineorl; Menopatol; Metosomin; Midocalm; Tolperisone Hydrochloride; Tolperisone HCl

登记号

• CAS号: 3644-61-9
• PubChem SID: 164234620
• PubChem CID: 92965

理论计算性质

• Acid pKa: 16.356949
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.49076205
• LogD (pH = 7.4): 2.172507
• Log P: 3.5661783
• 摩尔折射率: 76.3469 cm^3
• 极化性: 29.543861 Å^3
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Methanol; Water
• 外观: White Solid
• 熔点: 174-177°C

安全信息

• 保存条件: -20°C Freezer

药理学性质

• 作用靶点: Others

产品相关信息

• 成盐信息: HCl

详细说明

Toronto Research Chemicals - T535475

Used as a muscle relaxant.