4-(3-chlorobenzoyl)piperidine

• ChemBase编号: 164134
• 分子式: C12H14ClNO
• 平均质量: 223.69866
• 单一同位素质量: 223.07639175
• SMILES: C1NCCC(C1)C(=O)c1cccc(c1)Cl
• Canonical SMILES: Clc1cccc(c1)C(=O)C1CCNCC1
• InChI: InChI=1S/C12H14ClNO/c13-11-3-1-2-10(8-11)12(15)9-4-6-14-7-5-9/h1-3,8-9,14H,4-7H2
• InChIKey: FLHXKXFYBCXERX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-chlorobenzoyl)piperidine
• IUPAC传统名: 4-(3-chlorobenzoyl)piperidine
• 别名: (3-Chlorophenyl)-4-piperidinylmethanone; 4-(3-Chlorobenzoyl)piperidine; (3-Chlorophenyl)(piperidin-4-yl)methanone

登记号

• CAS号: 887354-02-1
• PubChem SID: 162258269
• PubChem CID: 3645096

理论计算性质

• 极化表面积: 29.1 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 16.447416
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.9835419
• LogD (pH = 7.4): -0.3287617
• Log P: 2.2385159
• 摩尔折射率: 61.6972 cm^3
• 极化性: 24.088827 Å^3

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: White Solid
• 熔点: 212-215°C

产品相关信息

• 纯度: 95+%; 98%

详细说明

Toronto Research Chemicals - C365030

4-(3-Chlorobenzoyl)piperidine is an intermediate used in the synthesis of pyrazole-carboxamide derivatives as P2Y12 antagonists for treating cardiovascular disorders.

参考文献

• Kunapuli, S., et al.: Curr. Pharmaceut. Design, 9, 2303 (2003)