1-[4-(3-hydroxyphenyl)-1-methylpiperidin-4-yl]propan-1-one

• ChemBase编号: 130337
• 分子式: C15H21NO2
• 平均质量: 247.33274
• 单一同位素质量: 247.15722892
• SMILES: O=C(C1(c2cccc(O)c2)CCN(C)CC1)CC
• Canonical SMILES: CCC(=O)C1(CCN(CC1)C)c1cccc(c1)O
• InChI: InChI=1S/C15H21NO2/c1-3-14(18)15(7-9-16(2)10-8-15)12-5-4-6-13(17)11-12/h4-6,11,17H,3,7-10H2,1-2H3
• InChIKey: ALFGKMXHOUSVAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-hydroxyphenyl)-1-methylpiperidin-4-yl]propan-1-one
• IUPAC传统名: ketobemidone
• 别名: Ketobemidone; Cliradoe; Cymidoe; Ketogae; Ketorax; Ketobemidone; 1-[4-(3-Hydroxyphenyl)-1-methyl-4-piperidinyl]-1-propanone; 1-[4-(m-Hydroxyphenyl)-1-methyl-4-piperidyl]-1-propanone; 4-(m-Hydroxyphenyl)-1-methyl-4-piperidyl Ethyl Ketone; A 21 Lundbeck; Cetobemidone; Ciba 7115; Cliradone; K 4710; NSC 117863

登记号

• CAS号: 469-79-4
• PubChem SID: 162224616
• PubChem CID: 10101
• ATC码: N02AB01
• CHEMBL: 47072
• Chemspider ID: 9697
• KEGG ID: D08100
• 美国药典/FDA物质标识码: PQS1L514CF
• 维基百科标题: Ketobemidone

理论计算性质

• Acid pKa: 9.440829
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.12300116
• LogD (pH = 7.4): 1.8908951
• Log P: 2.4890444
• 摩尔折射率: 73.1249 cm^3
• 极化性: 28.375544 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

药理学性质

• 给药途径: Oral, rectal, intravenous
• 生物利用度: 34% (oral), 44% (rectal)
• 法定药品分级: Schedule I (US)

详细说明

Toronto Research Chemicals - K175000

An opioid analgesic. Used as a substitute to morphine for postoperative pain in children.

参考文献

• Lundeberg, S. et al.: Acta Anaesthesiol. Scand., 54, 435 (2010)
• Christensen, T. et al.: Neurosci. Res. Comm., 26, 77 (2010)