1-(4,4-diphenylbut-3-en-1-yl)piperidine-3-carboxylic acid hydrochloride

• ChemBase编号: 72758
• 分子式: C22H26ClNO2
• 平均质量: 371.90034
• 单一同位素质量: 371.16520676
• SMILES: c1cccc(c1)/C(=C/CCN1CC(CCC1)C(=O)O)/c1ccccc1.Cl
• Canonical SMILES: OC(=O)C1CCCN(C1)CC/C=C(/c1ccccc1)\c1ccccc1.Cl
• InChI: InChI=1S/C22H25NO2.ClH/c24-22(25)20-13-7-15-23(17-20)16-8-14-21(18-9-3-1-4-10-18)19-11-5-2-6-12-19;/h1-6,9-12,14,20H,7-8,13,15-17H2,(H,24,25);1H
• InChIKey: SNGGBKYQZVAQKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4,4-diphenylbut-3-en-1-yl)piperidine-3-carboxylic acid hydrochloride
• IUPAC传统名: 1-(4,4-diphenylbut-3-en-1-yl)piperidine-3-carboxylic acid hydrochloride
• 别名: SKF 89976A hydrochloride; 1-(4,4-Diphenyl-3-butenyl)-3-piperidinecarboxylic acid hydrochloride; SKF-89976A

登记号

• CAS号: 85375-15-1
• MDL号: MFCD01321071
• PubChem SID: 24278796; 162037679
• PubChem CID: 6917797

理论计算性质

• Acid pKa: 3.423893
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7419478
• LogD (pH = 7.4): 1.7434552
• Log P: 1.744291
• 摩尔折射率: 111.4549 cm^3
• 极化性: 39.503056 Å^3
• 极化表面积: 40.54 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: soluble20 mg/mL; H2O: insoluble
• 外观: white solid

安全信息

• 保存条件: -20°C
• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: 2-8°C

药理学性质

• 作用靶点: Angiotensin receptor
• 相关基因信息: human ... SLC6A1(6529), SLC6A11(6538), SLC6A12(6539)rat ... Slc6a1(79212), Slc6a12(50676)

产品相关信息

• 纯度: >98% (HPLC)
• 成盐信息: hydrochloride
• Empirical Formula (Hill Notation): C22H25NO2 · HCl

详细说明

Selleck Chemicals - S1589

Research Area: Neurological Disease
Biological Activity:
SKF 89976A is a GABA transporter type 1 inhibitor with IC50 of 0.13, 550, 944 and 7210 μM for hGAT-1, rGAT-2, hGAT-3 and hBGT-1 respectively. It is selective for GAT-1. It inhibits transport current competitively (Ki = 7 μM) and transmitter-gated current non-competitively (Ki = 0.03 nM). Able to pass the blood-brain barrier after systemic administration and is active in vivo. [1]References on SKF 89976A HCl[1] Acta Physiol Scand. , 152(2):173-9, 1994 Oct.

Sigma Aldrich - S9066

Biochem/physiol Actions
GABA transporter type 1 (GAT-1) inhibitor that crosses the blood brain barrier.

参考文献

• Lewin L et al. Acta Physiol Scand. 1994 Oct;152(2)