3-[4-(3-methylphenyl)piperazin-1-yl]propanoic acid dihydrochloride

• ChemBase编号: 255799
• 分子式: C14H22Cl2N2O2
• 平均质量: 321.24268
• 单一同位素质量: 320.10583331
• SMILES: N1(c2cc(ccc2)C)CCN(CCC(=O)O)CC1.Cl.Cl
• Canonical SMILES: OC(=O)CCN1CCN(CC1)c1cccc(c1)C.Cl.Cl
• InChI: InChI=1S/C14H20N2O2.2ClH/c1-12-3-2-4-13(11-12)16-9-7-15(8-10-16)6-5-14(17)18;;/h2-4,11H,5-10H2,1H3,(H,17,18);2*1H
• InChIKey: IFZYNXNZXSKQEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(3-methylphenyl)piperazin-1-yl]propanoic acid dihydrochloride
• IUPAC传统名: 3-[4-(3-methylphenyl)piperazin-1-yl]propanoic acid dihydrochloride
• 别名: 3-[4-(3-methylphenyl)piperazin-1-yl]propanoic acid dihydrochloride

登记号

• MDL号: MFCD10666927
• PubChem SID: 164311709
• PubChem CID: 43810604

理论计算性质

• Acid pKa: 3.7106688
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5621124
• LogD (pH = 7.4): -0.5888174
• Log P: -0.55906445
• 摩尔折射率: 72.3619 cm^3
• 极化性: 27.430698 Å^3
• 极化表面积: 43.78 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

• 疏水性(logP): -0.511

产品相关信息

• 纯度: 95%