1-(4-methoxyphenyl)-2-(pyrrolidin-1-yl)propan-1-one hydrochloride

• ChemBase编号: 173155
• 分子式: C14H20ClNO2
• 平均质量: 269.7671
• 单一同位素质量: 269.11825657
• SMILES: Cl.c1c(ccc(c1)C(=O)C(N1CCCC1)C)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)C(N1CCCC1)C.Cl
• InChI: InChI=1S/C14H19NO2.ClH/c1-11(15-9-3-4-10-15)14(16)12-5-7-13(17-2)8-6-12;/h5-8,11H,3-4,9-10H2,1-2H3;1H
• InChIKey: FTNXEPKGUANWLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-2-(pyrrolidin-1-yl)propan-1-one hydrochloride
• IUPAC传统名: 1-(4-methoxyphenyl)-2-(pyrrolidin-1-yl)propan-1-one hydrochloride
• 别名: 1-(4-Methoxyphenyl)-2-(1-pyrrolidinyl)-1-propanone Hydrochloride; MOPPP; 4'-Methoxy-α-pyrrolidinopropiophenone Hydrochloride

登记号

• CAS号: 478243-09-3
• PubChem SID: 164229065
• PubChem CID: 71750142

理论计算性质

• Acid pKa: 17.603634
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.4812879
• LogD (pH = 7.4): 2.003465
• Log P: 2.2392824
• 摩尔折射率: 68.3879 cm^3
• 极化性: 26.585215 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - M267250

4'-Methoxy-α-pyrrolidinopropiophenone (MOPPP), new designer drugs of the α-Pyrrolidinopropiophenone (D291955) type, have appeared on the illicit drug market. Controlled substance.

参考文献

• Bryant, S., et al.: Clin. Pharm., 2, 525 (1983)
• Beckett, A., et al.: J. Pharm. Pharmacol., 39, 409 (1983)
• Kraemer, T., et al.: Drug Metab. Dispos., 28, 339 (1983)