ethyl 4-phenyl-1-[3-(phenylamino)propyl](2,2,6,6-2H4)piperidine-4-carboxylate

• ChemBase编号: 176727
• 分子式: C23H30N2O2
• 平均质量: 366.4965
• 单一同位素质量: 366.23072821
• SMILES: C1C(CCN(C1)CCCNc1ccccc1)(C(=O)OCC)c1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)CCCNc1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H30N2O2/c1-2-27-22(26)23(20-10-5-3-6-11-20)14-18-25(19-15-23)17-9-16-24-21-12-7-4-8-13-21/h3-8,10-13,24H,2,9,14-19H2,1H3
• InChIKey: PXXKIYPSXYFATG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-phenyl-1-[3-(phenylamino)propyl](2,2,6,6-^2H₄)piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-phenyl-1-[3-(phenylamino)propyl](2,2,6,6-^2H₄)piperidine-4-carboxylate
• 别名: 4-Phenyl-1-[3-(phenylamino)propyl]-4-(piperidine-d4)carboxylic Acid Ethyl Ester Hydrochloride; 1-(3-Anilinopropyl)-4-phenylisonipecotic-d4 Acid Ethyl Ester Dihydrochloride; Anopridine-d4 Dihydrochloride; Cimadon-d4 Dihydrochloride; Pimadin-d4 Dihydrochloride; Pimadine-d4 Dihydrochloride; Piminodine-d4 Dihydrochloride

登记号

• PubChem SID: 164232637
• PubChem CID: 71751668

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8738066
• LogD (pH = 7.4): 2.6222994
• Log P: 3.7902591
• 摩尔折射率: 111.6319 cm^3
• 极化性: 42.903923 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - P446702

Labelled Piminodine (P446700). Analgesic (narcotic). A new anticurare and analeptic drug use in anesthesia.Controlled substance (opiate).

参考文献

• Pearl, J., et al.: J. Pharmacol. Exp. Therap., 160, 217 (1968)