1-(4-fluorophenyl)-4-[4-(pyridin-2-yl)piperazin-1-yl]butan-1-one

• ChemBase编号: 122309
• 分子式: C19H22FN3O
• 平均质量: 327.3958832
• 单一同位素质量: 327.17469056
• SMILES: N1(c2ncccc2)CCN(CC1)CCCC(=O)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C(=O)CCCN1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C19H22FN3O/c20-17-8-6-16(7-9-17)18(24)4-3-11-22-12-14-23(15-13-22)19-5-1-2-10-21-19/h1-2,5-10H,3-4,11-15H2
• InChIKey: XTKDAFGWCDAMPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-4-[4-(pyridin-2-yl)piperazin-1-yl]butan-1-one
• IUPAC传统名: azaperone; 1-(4-fluorophenyl)-4-[4-(pyridin-2-yl)piperazin-1-yl]butan-1-one
• 别名: 1-(4-氟苯基)-4-(4-(2-吡啶基)-1-哌嗪基)-1-丁酮; 4′-氟-4-[4-(2-吡啶基)-1-哌嗪基]丁酰苯; 阿扎哌隆; 1-(4-fluorophenyl)-4-(4-(pyridin-2-yl)piperazin-1-yl)butan-1-one; 1-(4-Fluorophenyl)-4-(4-(2-pyridinyl)-1-piperazinyl)-1-butanone; 4′-Fluoro-4-[4-(2-pyridyl)-1-piperazinyl]butyrophenone; Azaperone; 1-(4-Fluorophenyl)-4-[4-(2-pyridinyl)-1-piperazinyl]-1-butanone; 4'-Fluoro-4-[4-(2-pyridyl)-1-piperazinyl]butyrophenone; Fluoperidol; NSC 170976; R-1929; Stresnil; Suicalm; Azaperone

登记号

• CAS号: 1649-18-9
• EC号: 216-715-8
• MDL号: MFCD00866692
• PubChem SID: 162216662
• PubChem CID: 15443
• ATC码: QN05AD90; QN01AX91
• CHEMBL: 340211
• Chemspider ID: 14695
• KEGG ID: D02620
• 美国药典/FDA物质标识码: 19BV78AK7W
• 维基百科标题: Azaperone

理论计算性质

• Acid pKa: 16.395237
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3821964
• LogD (pH = 7.4): 3.006676
• Log P: 3.2057927
• 摩尔折射率: 94.2658 cm^3
• 极化性: 35.395874 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: Off-White Solid
• 熔点: 87-89°C; 90-95 °C (194-203°F)

安全信息

• 保存条件: Refrigerator
• RTECS编号: EU4550000
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 联合国危险货物编号: 2811
• 德国WGK号: 3
• 联合国危险货物等级: 6.1
• 联合国危险货物包装类别(PG): 3
• 危险公开号: 22
• GHS危险品标识: GHS06
• GHS警示词: Danger
• GHS危险声明: H301
• GHS警示性声明: P301 + P310
• 个人保护装置: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3

药理学性质

• 作用靶点: Others
• 给药途径: intramuscular injection
• 半衰期: 4 hours
• 代谢: hepatic
• 生物活性机理: 5-HT receptor antagonist; Dopamine antagonist

产品相关信息

• 级别: VETRANAL™, analytical standard
• 成盐信息: Free Base
• 应用领域: Neuroleptic; Psychosedative; Sedative; Vet. tranquilliser
• Empirical Formula (Hill Notation): C19H22FN3O

详细说明

Sigma Aldrich - 34223

法律信息
VETRANAL 商标 Sigma-Aldrich Co. LLC
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 34223.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

Toronto Research Chemicals - A802200

Sedative; tranquilizer.

参考文献

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