N-phenyl-N-[1-(1-phenylpropan-2-yl)piperidin-4-yl]acetamide

• ChemBase编号: 1319
• 分子式: C22H28N2O
• 平均质量: 336.47052
• 单一同位素质量: 336.22016353
• SMILES: O=C(N(C1CCN(CC1)C(Cc1ccccc1)C)c1ccccc1)C
• Canonical SMILES: CC(N1CCC(CC1)N(c1ccccc1)C(=O)C)Cc1ccccc1
• InChI: InChI=1S/C22H28N2O/c1-18(17-20-9-5-3-6-10-20)23-15-13-22(14-16-23)24(19(2)25)21-11-7-4-8-12-21/h3-12,18,22H,13-17H2,1-2H3
• InChIKey: OKTLVZBUKMRPLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-phenyl-N-[1-(1-phenylpropan-2-yl)piperidin-4-yl]acetamide
• IUPAC传统名: alphamethylacetylfentanyl; acetyl-α-methylfentanyl
• 别名: Acetyl-alpha-methylfentanyl; N-[1-(1-Methyl-2-phenylethyl)-4-piperidinyl]-N-phenylacetamide; NIH 10354; α-Methylacetylfentanyl; α-Methyl Acetyl Fentanyl

登记号

• CAS号: 101860-00-8
• PubChem SID: 46507041; 160964779
• PubChem CID: 62307

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.32922378
• LogD (pH = 7.4): 1.9213341
• Log P: 3.5315378
• 摩尔折射率: 103.2744 cm^3
• 极化性: 40.300083 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 4.09
• LOG S: -4.19
• 溶解度: 2.20e-02 g/l

详细说明

DrugBank - DB01532

Drug information: illicit; experimental

Toronto Research Chemicals - M275320

An analog of Fentanyl (F274990); an opiate receptor. Analgesic drug.

参考文献

• Henderson, G.L. et al.: J. Forenic Sci., 33, 569 )1988); Ohta, H. et al.: J. Anal. Toxicol., 23, 280 (1999)