3-{4-[(4-chlorophenyl)methyl]piperazin-1-yl}propanoic acid dihydrochloride

• ChemBase编号: 122665
• 分子式: C14H21Cl3N2O2
• 平均质量: 355.68774
• 单一同位素质量: 354.06686096
• SMILES: N1(Cc2ccc(Cl)cc2)CCN(CCC(=O)O)CC1.Cl.Cl
• Canonical SMILES: OC(=O)CCN1CCN(CC1)Cc1ccc(cc1)Cl.Cl.Cl
• InChI: InChI=1S/C14H19ClN2O2.2ClH/c15-13-3-1-12(2-4-13)11-17-9-7-16(8-10-17)6-5-14(18)19;;/h1-4H,5-11H2,(H,18,19);2*1H
• InChIKey: GFZQZOKLDCZVMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[(4-chlorophenyl)methyl]piperazin-1-yl}propanoic acid dihydrochloride
• IUPAC传统名: 3-{4-[(4-chlorophenyl)methyl]piperazin-1-yl}propanoic acid dihydrochloride
• 别名: 3-(4-(4-chlorobenzyl)piperazin-1-yl)propanoic acid dihydrochloride; 3-[4-(4-chlorobenzyl)piperazin-1-yl]propanoic acid dihydrochloride

登记号

• MDL号: MFCD11519396
• PubChem SID: 162217018
• PubChem CID: 43810765

理论计算性质

• Acid pKa: 3.5701606
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6462808
• LogD (pH = 7.4): -0.66615677
• Log P: -0.6440628
• 摩尔折射率: 76.2396 cm^3
• 极化性: 29.764006 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 0.757

产品相关信息

• 纯度: 95%
• 成盐信息: 2 HCl