(2Z)-but-2-enedioic acid; 3-methyl-N-phenyl-1-(2-phenylethyl)piperidin-4-amine

• ChemBase编号: 166656
• 分子式: C24H30N2O4
• 平均质量: 410.506
• 单一同位素质量: 410.22055745
• SMILES: C1C(C(CCN1CCc1ccccc1)Nc1ccccc1)C.C(=C\C(=O)O)\C(=O)O
• Canonical SMILES: CC1CN(CCc2ccccc2)CCC1Nc1ccccc1.OC(=O)/C=C\C(=O)O
• InChI: InChI=1S/C20H26N2.C4H4O4/c1-17-16-22(14-12-18-8-4-2-5-9-18)15-13-20(17)21-19-10-6-3-7-11-19;5-3(6)1-2-4(7)8/h2-11,17,20-21H,12-16H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
• InChIKey: CMQYSLCPMIHEDB-BTJKTKAUSA-N

名称和登记号

名称

• IUPAC标准名: (2Z)-but-2-enedioic acid; 3-methyl-N-phenyl-1-(2-phenylethyl)piperidin-4-amine
• IUPAC传统名: 3-methyl-N-phenyl-1-(2-phenylethyl)piperidin-4-amine; maleic acid
• 别名: 3-Methyl-N-phenyl-1-(2-phenylethyl)-4-piperidinamine Maleate Salt; rac-cis Despropionyl Mefentanyl Maleate Salt

登记号

• PubChem SID: 162260789
• PubChem CID: 71315817

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.58703184
• LogD (pH = 7.4): 1.9056504
• Log P: 3.965288
• 摩尔折射率: 95.4869 cm^3
• 极化性: 36.605698 Å^3
• 极化表面积: 15.27 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Methanol
• 外观: White Solid
• 熔点: 147-149°C

安全信息

• 保存条件: Controlled Substance, -20°C Freezer

详细说明

Toronto Research Chemicals - D297265

The major urinary metabolite of Mefentanyl (3-methylfentanyl).Controlled substance.

参考文献

• Riley, T.N., et al.: J. Pharm. Sci., 62, 983 (1973)
• Gillespie, T.J., et al.: J. Anal. Toxicol., 6, 139 (1973)