N-{2-[4-(5-chloro-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)piperidin-1-yl]ethyl}-4-fluorobenzamide

• ChemBase编号: 155576
• 分子式: C21H22ClFN4O2
• 平均质量: 416.8763832
• 单一同位素质量: 416.14153186
• SMILES: c1cc(ccc1C(=O)NCCN1CCC(CC1)n1c2ccc(cc2[nH]c1=O)Cl)F
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCCN1CCC(CC1)n1c(=O)[nH]c2c1ccc(c2)Cl
• InChI: InChI=1S/C21H22ClFN4O2/c22-15-3-6-19-18(13-15)25-21(29)27(19)17-7-10-26(11-8-17)12-9-24-20(28)14-1-4-16(23)5-2-14/h1-6,13,17H,7-12H2,(H,24,28)(H,25,29)
• InChIKey: NBHPRWLFLUBAIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[4-(5-chloro-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)piperidin-1-yl]ethyl}-4-fluorobenzamide
• IUPAC传统名: halopemide
• 别名: N-(2-(4-(5-Chloro-2-oxo-1-benzimidazolinyl)piperidino)ethyl)-p-fluorobenzamide; Halopemide

登记号

• CAS号: 59831-65-1
• MDL号: MFCD00866684
• PubChem SID: 162249714
• PubChem CID: 65490

理论计算性质

• Acid pKa: 12.747263
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5195162
• LogD (pH = 7.4): 2.7422905
• Log P: 2.8399987
• 摩尔折射率: 111.6471 cm^3
• 极化性: 41.45886 Å^3
• 极化表面积: 64.68 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: DMSO: >10 mg/mL
• 外观: off-white powder

安全信息

• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C21H22ClFN4O2

详细说明

Sigma Aldrich - H3041

Biochem/physiol Actions
Halopemide is a dopamine receptor antagonist and a phospholipase D2 inhibitor. Halopemide may be used as a screen to identify inhibitors of human PLD2 using an in vitro biochemical assay. It is also inhibitory at benzodiazepine binding sites.1