1-(4-methylphenyl)-2-(pyrrolidin-1-yl)hexan-1-one hydrochloride

• ChemBase编号: 174293
• 分子式: C17H26ClNO
• 平均质量: 295.84744
• 单一同位素质量: 295.17029214
• SMILES: c1c(ccc(c1)C(=O)C(CCCC)N1CCCC1)C.Cl
• Canonical SMILES: CCCCC(C(=O)c1ccc(cc1)C)N1CCCC1.Cl
• InChI: InChI=1S/C17H25NO.ClH/c1-3-4-7-16(18-12-5-6-13-18)17(19)15-10-8-14(2)9-11-15;/h8-11,16H,3-7,12-13H2,1-2H3;1H
• InChIKey: ZVAHVRAIPQNIGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methylphenyl)-2-(pyrrolidin-1-yl)hexan-1-one hydrochloride
• IUPAC传统名: 1-(4-methylphenyl)-2-(pyrrolidin-1-yl)hexan-1-one hydrochloride
• 别名: 1-(4-Methylphenyl)-2-(1-pyrrolidinyl)-1-hexanone Hydrochloride; 4'-Methyl-2-(1-pyrrolidinyl)hexanophenone Hydrochloride; 4'-Methyl-α-pyrrolidinohexanophenone Hydrochloride

登记号

• PubChem SID: 164230203
• PubChem CID: 71750580

理论计算性质

• Acid pKa: 18.013575
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.9199241
• LogD (pH = 7.4): 3.6752505
• Log P: 4.322035
• 摩尔折射率: 80.6919 cm^3
• 极化性: 31.389168 Å^3
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - M326375

4'-Methyl-α-pyrrolidinohexanophenone (MPHP) is a new designer drug that appeared on the illicit drug market. It is an α-Pyrrolidinopropiophenone (α-PPP) derivative, homologous to 4'-Methyl-α-pyrrolidinopropiophenone (MPPP) (M326385).Its use can lead to to

参考文献

• Shin, H., et al.: J. Anal. Toxicol., 20, 568 (1996)
• Meltzer, P., et al.: J. Med. Chem., 49, 1420 (1996)
• Westphal, F., et al.: Forensic Sci. Int., 169, 32 (1996)
• Peters, F., et al.: Drug Metab. Dispos., 36, 163 (1996)