2-{4-[(4-chlorophenyl)methyl]piperazin-1-yl}pyridine-3-carboxylic acid hydrochloride

• ChemBase编号: 264928
• 分子式: C17H19Cl2N3O2
• 平均质量: 368.25766
• 单一同位素质量: 367.08543222
• SMILES: c1(c(C(=O)O)cccn1)N1CCN(Cc2ccc(Cl)cc2)CC1.Cl
• Canonical SMILES: Clc1ccc(cc1)CN1CCN(CC1)c1ncccc1C(=O)O.Cl
• InChI: InChI=1S/C17H18ClN3O2.ClH/c18-14-5-3-13(4-6-14)12-20-8-10-21(11-9-20)16-15(17(22)23)2-1-7-19-16;/h1-7H,8-12H2,(H,22,23);1H
• InChIKey: KIDNOACUWMAEAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(4-chlorophenyl)methyl]piperazin-1-yl}pyridine-3-carboxylic acid hydrochloride
• IUPAC传统名: 2-{4-[(4-chlorophenyl)methyl]piperazin-1-yl}pyridine-3-carboxylic acid hydrochloride
• 别名: 2-{4-[(4-chlorophenyl)methyl]piperazin-1-yl}pyridine-3-carboxylic acid hydrochloride

登记号

• MDL号: MFCD14705675
• PubChem SID: 164320838
• PubChem CID: 47002326

理论计算性质

• Acid pKa: 2.24582
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7560867
• LogD (pH = 7.4): 0.45118394
• Log P: 0.8692984
• 摩尔折射率: 91.3669 cm^3
• 极化性: 34.37032 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 238 - 240°C
• 疏水性(logP): 1.531

产品相关信息

• 纯度: 95%