1-(2-{4-[5-chloro-1-(4-fluorophenyl)-1H-indol-3-yl]piperidin-1-yl}(2H4)ethyl)imidazolidin-2-one

• ChemBase编号: 177748
• 分子式: C24H26ClFN4O
• 平均质量: 440.9408432
• 单一同位素质量: 440.17791737
• SMILES: c1c(cc2c(c1)n(cc2C1CCN(CC1)CCN1C(=O)NCC1)c1ccc(cc1)F)Cl
• Canonical SMILES: Clc1ccc2c(c1)c(cn2c1ccc(cc1)F)C1CCN(CC1)CCN1CCNC1=O
• InChI: InChI=1S/C24H26ClFN4O/c25-18-1-6-23-21(15-18)22(16-30(23)20-4-2-19(26)3-5-20)17-7-10-28(11-8-17)13-14-29-12-9-27-24(29)31/h1-6,15-17H,7-14H2,(H,27,31)
• InChIKey: GZKLJWGUPQBVJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{4-[5-chloro-1-(4-fluorophenyl)-1H-indol-3-yl]piperidin-1-yl}(^2H₄)ethyl)imidazolidin-2-one
• IUPAC传统名: 1-(2-{4-[5-chloro-1-(4-fluorophenyl)indol-3-yl]piperidin-1-yl}(^2H₄)ethyl)imidazolidin-2-one
• 别名: 1-[2-[4-[5-Chloro-1-(4-fluorophenyl)-1H-indol-3-yl]-1-piperidinyl]ethyl-d4]-2-imidazolidinone; Serdolect-d4; Zerdol-d4; Sertindole-d4

登记号

• PubChem SID: 164233658
• PubChem CID: 71752186

理论计算性质

• Acid pKa: 14.3581505
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.76146895
• LogD (pH = 7.4): 2.5622704
• Log P: 3.7738
• 摩尔折射率: 131.7697 cm^3
• 极化性: 48.06371 Å^3
• 极化表面积: 40.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Methanol
• 外观: Yellow Solid
• 熔点: 154-156°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - S279502

Antipsychotic used in the treatment of schizophrenia.

参考文献

• Nourian, Z., et al.: Eur. J. Pharmacol., 596, 32 (2008)
• Karczewski, J., et al.: Biochem. Pharmacol., 77, 1602 (2008)
• Isoherranen, N., et al.: Chem. Res. Toxicol., 22, 294 (2008)
• Goetghebeur, P., et al.: Psychopharmacol., 202, 287 (2008)