1-[4-(4-fluorophenyl)-4-oxobutyl]-4-[(2H10)piperidin-1-yl]piperidine-4-carboxamide

• ChemBase编号: 176750
• 分子式: C21H30FN3O2
• 平均质量: 375.4802032
• 单一同位素质量: 375.23220544
• SMILES: c1c(ccc(c1)C(=O)CCCN1CCC(CC1)(C(=O)N)N1CCCCC1)F
• Canonical SMILES: O=C(c1ccc(cc1)F)CCCN1CCC(CC1)(N1CCCCC1)C(=O)N
• InChI: InChI=1S/C21H30FN3O2/c22-18-8-6-17(7-9-18)19(26)5-4-12-24-15-10-21(11-16-24,20(23)27)25-13-2-1-3-14-25/h6-9H,1-5,10-16H2,(H2,23,27)
• InChIKey: AXKPFOAXAHJUAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-fluorophenyl)-4-oxobutyl]-4-[(^2H₁₀)piperidin-1-yl]piperidine-4-carboxamide
• IUPAC传统名: 1-[4-(4-fluorophenyl)-4-oxobutyl]-4-[(^2H₁₀)piperidin-1-yl]piperidine-4-carboxamide
• 别名: 1'-[4-(4-Fluorophenyl)-4-oxobutyl]-[1,4'-bipiperidine-d10]-4'-carboxamide Hydrochloride; Pipamperone-d10 Hydrochloride; Dipiperon-d10; Piperonil-d10; Propitan-d10; R4050-d10; Pipamperone-d10 Dihydrochloride

登记号

• PubChem SID: 164232660
• PubChem CID: 71751680

理论计算性质

• 质子供体: 1
• LogD (pH = 5.5): -1.86421
• LogD (pH = 7.4): 0.5398947
• Log P: 1.8671278
• 摩尔折射率: 105.1003 cm^3
• 极化性: 40.466053 Å^3
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.944503
• 质子受体: 4

分子性质

理化性质

• 溶解度: Water
• 外观: White to Off-White Solid
• 熔点: 213-220°C

安全信息

• 保存条件: Hygroscopic, Refrigerator, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - P475202

Labelled Pipamperone (P475200). Antipsychotic.

参考文献

• Steinijans, V., et al.: Eur. J. Clin. Pharm., 24, 127 (1983)
• Luhmann, I., et al.: Arzneim.-Forsch., 42, 1069 (1983)
• Hauck, W., et al.: J. Biopharm. Stat., 7, 87 (1983)