N-{4-[4-(2,3-dichlorophenyl)piperazin-1-yl]but-2-en-1-yl}-4-(pyridin-2-yl)benzamide hydrate dihydrochloride

• ChemBase编号: 153266
• 分子式: C26H30Cl4N4O2
• 平均质量: 572.354
• 单一同位素质量: 570.11228694
• SMILES: c1ccnc(c1)c1ccc(cc1)C(=O)NC/C=C/CN1CCN(CC1)c1cccc(c1Cl)Cl.O.Cl.Cl
• Canonical SMILES: O=C(c1ccc(cc1)c1ccccn1)NC/C=C/CN1CCN(CC1)c1cccc(c1Cl)Cl.O.Cl.Cl
• InChI: InChI=1S/C26H26Cl2N4O.2ClH.H2O/c27-22-6-5-8-24(25(22)28)32-18-16-31(17-19-32)15-4-3-14-30-26(33)21-11-9-20(10-12-21)23-7-1-2-13-29-23;;;/h1-13H,14-19H2,(H,30,33);2*1H;1H2
• InChIKey: GGTFHRPUVRVPDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[4-(2,3-dichlorophenyl)piperazin-1-yl]but-2-en-1-yl}-4-(pyridin-2-yl)benzamide hydrate dihydrochloride
• IUPAC传统名: N-{4-[4-(2,3-dichlorophenyl)piperazin-1-yl]but-2-en-1-yl}-4-(pyridin-2-yl)benzamide hydrate dihydrochloride
• 别名: N-[(2E)-4-[4-(2,3-Dichlorophenyl)-1-piperazinyl]-2-buten-1-yl]-4-(2-pyridyl)benzamide dihydrochloride hydrate; N-{4-[4-(2,3-Dichlorophenyl)-piperazin-1-yl]-trans-but-2-enyl}-4-(pyridin-2-yl)benzamide dihydrochloride hydrate; PG01037 dihydrochloride hydrate

登记号

• CAS号: 675599-62-9(anhydrous)
• MDL号: MFCD20527309
• PubChem SID: 162247405
• PubChem CID: 71311627

理论计算性质

• Acid pKa: 14.699463
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.384069
• LogD (pH = 7.4): 5.3139005
• Log P: 5.355155
• 摩尔折射率: 137.1363 cm^3
• 极化性: 52.99787 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: H2O: ≥8 mg/mL at ~60 °C
• 外观: white to tan powder

安全信息

• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C26H26Cl2N4O · 2HCl · xH2O

详细说明

Sigma Aldrich - SML0018

Biochem/physiol Actions
PG01037 dihydrochloride is a selective dopamine D3 receptor antagonist. It is more selective for D3 receptors than other D3 antagonists that are currently available with a D2/D3 selectivity ratio of 867and a D4/D3 selectivity ratio of 13,000.
Selective dopamine D3 receptor antagonist