1-methyl-4-(2H5)phenylpiperidin-4-yl propanoate hydrochloride

• ChemBase编号: 166572
• 分子式: C15H22ClNO2
• 平均质量: 283.79368
• 单一同位素质量: 283.13390663
• SMILES: C1C(CCN(C1)C)(OC(=O)CC)c1ccccc1.Cl
• Canonical SMILES: CCC(=O)OC1(CCN(CC1)C)c1ccccc1.Cl
• InChI: InChI=1S/C15H21NO2.ClH/c1-3-14(17)18-15(9-11-16(2)12-10-15)13-7-5-4-6-8-13;/h4-8H,3,9-12H2,1-2H3;1H
• InChIKey: WQANBUZBKNCRKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-(^2H₅)phenylpiperidin-4-yl propanoate hydrochloride
• IUPAC传统名: 1-methyl-4-(^2H₅)phenylpiperidin-4-yl propanoate hydrochloride
• 别名: 1-Methyl-4-(phenyl-d5)-4-piperidinol 4-Propanoate Hydrochloride; 1-Methyl-4-(phenyl-d5)-4-piperidyl Ester Propionic Acid Hydrochloride; 3-Demethylprodine-d5 Hydrochloride; MCV 4528-d5; NIH 10461-d5; 3-Desmethyl Prodine-d5 Hydrochloride

登记号

• PubChem SID: 162260705
• PubChem CID: 71315786

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.6458344
• LogD (pH = 7.4): 1.0883346
• Log P: 2.2981322
• 摩尔折射率: 71.993 cm^3
• 极化性: 28.485573 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 - D293202

Labelled 3-Desmethyl Prodine (D293200). The primary metabolite in vitro and in vivo for α-Prodine (P755300) and β-Prodine (P755305).

参考文献

• Abdel-Monem, M.M., et al.: J. Med. Chem., 15, 494 (1972)