4,4-diphenyl-6-(piperidin-1-yl)hexan-3-one hydrochloride

• ChemBase编号: 175704
• 分子式: C23H30ClNO
• 平均质量: 371.9434
• 单一同位素质量: 371.20159227
• SMILES: C1N(CCCC1)CCC(C(=O)CC)(c1ccccc1)c1ccccc1.Cl
• Canonical SMILES: CCC(=O)C(c1ccccc1)(c1ccccc1)CCN1CCCCC1.Cl
• InChI: InChI=1S/C23H29NO.ClH/c1-2-22(25)23(20-12-6-3-7-13-20,21-14-8-4-9-15-21)16-19-24-17-10-5-11-18-24;/h3-4,6-9,12-15H,2,5,10-11,16-19H2,1H3;1H
• InChIKey: BYFNKPUNAMNENO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4-diphenyl-6-(piperidin-1-yl)hexan-3-one hydrochloride
• IUPAC传统名: norpipanone hydrochloride
• 别名: 1-Piperidino-3,3-diphenyl-4-hexanone Hydrochloride; 4,4-Diphenyl-6-(1-piperidyl)-3-hexanone Hydrochloride; Hexalgon Hydrochloride; Hoechst 10495 Hydrochloride; Norpipanone Hydrochloride

登记号

• CAS号: 6033-41-6
• PubChem SID: 164231614
• PubChem CID: 66651721

理论计算性质

• Acid pKa: 18.786007
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.208062
• LogD (pH = 7.4): 3.7692406
• Log P: 5.440963
• 摩尔折射率: 104.9921 cm^3
• 极化性: 41.120773 Å^3
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

详细说明

Toronto Research Chemicals - N825550

An analog of the opioid analgesic Dipipanone (D491915). Controlled Substance.

参考文献

• Kuhnert-Brandstaetter, M. et al.: Pharmac. Acta Helv., 50, 360 (1975)