4-(piperazin-1-ylmethyl)benzoic acid

• ChemBase编号: 176761
• 分子式: C12H16N2O2
• 平均质量: 220.26764
• 单一同位素质量: 220.12117776
• SMILES: C1CNCCN1Cc1ccc(cc1)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(cc1)CN1CCNCC1
• InChI: InChI=1S/C12H16N2O2/c15-12(16)11-3-1-10(2-4-11)9-14-7-5-13-6-8-14/h1-4,13H,5-9H2,(H,15,16)
• InChIKey: PNRGRAZXFRLSJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(piperazin-1-ylmethyl)benzoic acid
• IUPAC传统名: 4-(piperazin-1-ylmethyl)benzoic acid
• 别名: 4-(1-piperazinylmethyl)benzoic Acid Hydrochloride; 4-(Piperazinomethyl)benzoic Acid, Dihydrochloride

登记号

• CAS号: 86620-70-4
• PubChem SID: 164232671
• PubChem CID: 17606055

理论计算性质

• Acid pKa: 3.530375
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5638613
• LogD (pH = 7.4): -1.4819505
• Log P: -1.4809132
• 摩尔折射率: 62.6123 cm^3
• 极化性: 24.177605 Å^3
• 极化表面积: 52.57 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

• 溶解度: Water
• 外观: White Solid
• 熔点: 312-340°C dec.