1-(4-fluorophenyl)-4-[4-(2-sulfanylidene-2,3-dihydro-1H-1,3-benzodiazol-1-yl)piperidin-1-yl]butan-1-one

• ChemBase编号: 178653
• 分子式: C22H24FN3OS
• 平均质量: 397.5088632
• 单一同位素质量: 397.16241162
• SMILES: c1cc(ccc1C(=O)CCCN1CCC(CC1)n1c2c([nH]c1=S)cccc2)F
• Canonical SMILES: Fc1ccc(cc1)C(=O)CCCN1CCC(CC1)n1c(=S)[nH]c2c1cccc2
• InChI: InChI=1S/C22H24FN3OS/c23-17-9-7-16(8-10-17)21(27)6-3-13-25-14-11-18(12-15-25)26-20-5-2-1-4-19(20)24-22(26)28/h1-2,4-5,7-10,18H,3,6,11-15H2,(H,24,28)
• InChIKey: YDLQKLWVKKFPII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-4-[4-(2-sulfanylidene-2,3-dihydro-1H-1,3-benzodiazol-1-yl)piperidin-1-yl]butan-1-one
• IUPAC传统名: timiperone
• 别名: 4-[4-(2,3-Dihydro-2-thioxo-1H-benzimidazol-1-yl)-1-piperidinyl]-1-(4-fluorophenyl)-1-butanone; 1-[1-[3-(4-Fluorobenzoyl)propyl]-4-piperidyl]-2-mercaptobenzimidazole; 4-Fluoro-4-[4-(2-thioxo-1-benzimidazolinyl)piperidino]butyrophenone; Tolopelon; Timiperone; 4-(4-(2,3-dihydro-2-thioxo-1h-benzimidazol-1-yl)-1-piperidinyl)-1-(4-fluorophenyl)-1-butanone

登记号

• CAS号: 57648-21-2
• PubChem SID: 164234563
• PubChem CID: 3033151

理论计算性质

• Acid pKa: 8.342014
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.166887
• LogD (pH = 7.4): 3.6814156
• Log P: 3.7489703
• 摩尔折射率: 116.1252 cm^3
• 极化性: 43.8079 Å^3
• 极化表面积: 35.58 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; DMSO; Methanol
• 外观: Light Tan Solid
• 熔点: 198-205°C

安全信息

• 保存条件: Refrigerator

产品相关信息

• 纯度: 97%

详细说明

Toronto Research Chemicals - T443110

Butyrophenone derivative having neuroleptic activity, used as an antipsychotic.

参考文献

• Shimoda, K., et al.: Pharmacol. Toxicol., 83, 164 (1998)
• Sekine, Y., et al.: Eur. J. Clin. Pharmacol., 55, 583 (1998)
• Oka, T., et al.: Life Sci., 76, 225 (1998)
• Fujikawa, M., et al.: Prog. Neuro-Psychopharmacol. Biol. Psych., 32, 755 (1998)