7-{3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propoxy}-1,2-dihydroquinolin-2-one hydrochloride

• ChemBase编号: 175909
• 分子式: C24H30ClN3O2
• 平均质量: 427.9669
• 单一同位素质量: 427.2026549
• SMILES: [nH]1c(=O)ccc2c1cc(cc2)OCCCN1CCN(CC1)c1cccc(c1C)C.Cl
• Canonical SMILES: Cc1cccc(c1C)N1CCN(CC1)CCCOc1ccc2c(c1)[nH]c(=O)cc2.Cl
• InChI: InChI=1S/C24H29N3O2.ClH/c1-18-5-3-6-23(19(18)2)27-14-12-26(13-15-27)11-4-16-29-21-9-7-20-8-10-24(28)25-22(20)17-21;/h3,5-10,17H,4,11-16H2,1-2H3,(H,25,28);1H
• InChIKey: RCFBXWQIQDINAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propoxy}-1,2-dihydroquinolin-2-one hydrochloride
• IUPAC传统名: 7-{3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propoxy}-1H-quinolin-2-one hydrochloride
• 别名: 7-[3-(4-[2,3-Dimethylphenyl]piperazinyl)propoxy]-2(1H)-quinolinone Hydrochloride; OPC 4392 Hydrochloride

登记号

• PubChem SID: 164231819
• PubChem CID: 71751336

理论计算性质

• Acid pKa: 13.563754
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9116492
• LogD (pH = 7.4): 3.6618884
• Log P: 4.283158
• 摩尔折射率: 121.2579 cm^3
• 极化性: 44.78873 Å^3
• 极化表面积: 44.81 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: DMSO; Methanol
• 外观: White to Off-White Solid
• 熔点: 246-248°C (dec.)

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - O667500

An analogue of Aripiprazole, a selective dopamine D2-receptor antagonist with dopamine autoreceptor agonist activity.

参考文献

• Kikuchi T., et al.: Pharmacol. Exp. Ther. 274, 1, 329 (1995)