1-methyl-4-(2H5)phenyl-3-(prop-2-en-1-yl)piperidin-4-yl propanoate hydrochloride

• ChemBase编号: 159554
• 分子式: C18H26ClNO2
• 平均质量: 323.85754
• 单一同位素质量: 323.16520676
• SMILES: C1(C(CCN(C1)C)(OC(=O)CC)c1ccccc1)CC=C.Cl
• Canonical SMILES: C=CCC1CN(C)CCC1(OC(=O)CC)c1ccccc1.Cl
• InChI: InChI=1S/C18H25NO2.ClH/c1-4-9-16-14-19(3)13-12-18(16,21-17(20)5-2)15-10-7-6-8-11-15;/h4,6-8,10-11,16H,1,5,9,12-14H2,2-3H3;1H
• InChIKey: DQSICBXJIHWNLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-(^2H₅)phenyl-3-(prop-2-en-1-yl)piperidin-4-yl propanoate hydrochloride
• IUPAC传统名: 1-methyl-4-(^2H₅)phenyl-3-(prop-2-en-1-yl)piperidin-4-yl propanoate hydrochloride
• 别名: 1-Methyl-4-(phenyl-d5)-3-(2-propen-1-yl)-4-piperidinol 4-Propanoate Hydrochloride; 3-Allyl-1-methyl-4-(phenyl-d5)-4-piperidinol Propionate Hydrochloride; Propionic Acid 3-Allyl-1-methyl-4-(phenyl-d5)-4-piperidyl Ester Hydrochloride; 3-Allyl-1-methyl-4-(phenyl-d5)-4-propionyloxypiperidine Hydrochloride; Alperidine-d5 Hydrochloride; α-3-Allyl-1-methyl-4-(phenyl-d5)-4-propionoxypiperidine Hydrochloride; Allylprodine-d5 Hydrochloride

登记号

• PubChem SID: 162253689
• PubChem CID: 71313028

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.07791951
• LogD (pH = 7.4): 1.5737587
• Log P: 3.362605
• 摩尔折射率: 85.6555 cm^3
• 极化性: 33.78169 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

详细说明

Toronto Research Chemicals - A572302

Labelled Allylprodine (A572300). Narcotic analgesic. Controlled substance (opiate).

参考文献

• Portoghese, P.S., et al.: J. Med. Chem., 24, 782 (1981)