4-(3-chlorobenzoyl)piperidine hydrochloride

• ChemBase编号: 164135
• 分子式: C12H15Cl2NO
• 平均质量: 260.1596
• 单一同位素质量: 259.05306947
• SMILES: C1NCCC(C1)C(=O)c1cccc(c1)Cl.Cl
• Canonical SMILES: Clc1cccc(c1)C(=O)C1CCNCC1.Cl
• InChI: InChI=1S/C12H14ClNO.ClH/c13-11-3-1-2-10(8-11)12(15)9-4-6-14-7-5-9;/h1-3,8-9,14H,4-7H2;1H
• InChIKey: NOFTZHLEMWXDOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-chlorobenzoyl)piperidine hydrochloride
• IUPAC传统名: 4-(3-chlorobenzoyl)piperidine hydrochloride
• 别名: (3-Chlorophenyl)-4-piperidinylmethanone Hydrochloride; 4-(3-Chlorobenzoyl)piperidine Hydrochloride

登记号

• PubChem SID: 162258270
• PubChem CID: 53420695

理论计算性质

• 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
• 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

分子性质

安全信息

• 保存条件: Hygroscopic, Refrigerator, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - C365031

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)