4-[(4-acetylpiperazin-1-yl)methyl]benzoic acid hydrochloride

• ChemBase编号: 264176
• 分子式: C14H19ClN2O3
• 平均质量: 298.76526
• 单一同位素质量: 298.10842016
• SMILES: N1(C(=O)C)CCN(Cc2ccc(C(=O)O)cc2)CC1.Cl
• Canonical SMILES: CC(=O)N1CCN(CC1)Cc1ccc(cc1)C(=O)O.Cl
• InChI: InChI=1S/C14H18N2O3.ClH/c1-11(17)16-8-6-15(7-9-16)10-12-2-4-13(5-3-12)14(18)19;/h2-5H,6-10H2,1H3,(H,18,19);1H
• InChIKey: XSWVQYVQSHIBDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-acetylpiperazin-1-yl)methyl]benzoic acid hydrochloride
• IUPAC传统名: 4-[(4-acetylpiperazin-1-yl)methyl]benzoic acid hydrochloride
• 别名: 4-[(4-acetylpiperazin-1-yl)methyl]benzoic acid hydrochloride

登记号

• MDL号: MFCD13196272
• PubChem SID: 164320086
• PubChem CID: 45792509

理论计算性质

• Acid pKa: 3.6426873
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9257636
• LogD (pH = 7.4): -2.3017921
• Log P: -1.9304794
• 摩尔折射率: 72.1782 cm^3
• 极化性: 27.559168 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): -1.057

产品相关信息

• 纯度: 95%