4-phenyl-1-(2-phenylethyl)piperidin-4-yl acetate

• ChemBase编号: 1346
• 分子式: C21H25NO2
• 平均质量: 323.4287
• 单一同位素质量: 323.18852905
• SMILES: O(C1(CCN(CC1)CCc1ccccc1)c1ccccc1)C(=O)C
• Canonical SMILES: CC(=O)OC1(CCN(CC1)CCc1ccccc1)c1ccccc1
• InChI: InChI=1S/C21H25NO2/c1-18(23)24-21(20-10-6-3-7-11-20)13-16-22(17-14-21)15-12-19-8-4-2-5-9-19/h2-11H,12-17H2,1H3
• InChIKey: BVURVTVDNWSNFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenyl-1-(2-phenylethyl)piperidin-4-yl acetate
• IUPAC传统名: pepap
• 别名: PEPAP; 1-(2-Phenethyl)-4-phenyl-4-acetoxypiperidine; 1-phenethyl-4-phenyl-4-piperidinol acetate; DEA No. 9663; 1-(2-Phenylethyl)-4-phenyl-4-acetoxypiperidine

登记号

• CAS号: 64-52-8
• PubChem SID: 160964806; 46505389
• PubChem CID: 60977

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.3082284
• LogD (pH = 7.4): 1.7766529
• Log P: 3.6107306
• 摩尔折射率: 96.7337 cm^3
• 极化性: 38.003803 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 4.18
• LOG S: -4.74
• 溶解度: 5.92e-03 g/l

详细说明

DrugBank - DB01562

• Drug Groups: illicit; experimental
• Description: 1-(2-Phenylethyl)-4-phenyl-4-acetoxypiperidine (PEPAP) is a synthetic analogue of meperidine. It is sold as a "synthetic heroin."
• Affected Organisms: Humans and other mammals
• References: Pritzker D, Kanungo A, Kilicarslan T, Tyndale RF, Sellers EM: Designer drugs that are potent inhibitors of CYP2D6. J Clin Psychopharmacol. 2002 Jun;22(3):330-2. [Pubmed]

参考文献

• Pritzker D, Kanungo A, Kilicarslan T, Tyndale RF, Sellers EM: Designer drugs that are potent inhibitors of CYP2D6. J Clin Psychopharmacol. 2002 Jun;22(3):330-2. Pubmed