3-[4-(5,5-dimethyl-4,5-dihydro-1,3-thiazol-2-yl)piperazin-1-yl]propanoic acid dihydrochloride

• ChemBase编号: 121129
• 分子式: C12H23Cl2N3O2S
• 平均质量: 344.30092
• 单一同位素质量: 343.08880335
• SMILES: C1(=NCC(S1)(C)C)N1CCN(CCC(=O)O)CC1.Cl.Cl
• Canonical SMILES: OC(=O)CCN1CCN(CC1)C1=NCC(S1)(C)C.Cl.Cl
• InChI: InChI=1S/C12H21N3O2S.2ClH/c1-12(2)9-13-11(18-12)15-7-5-14(6-8-15)4-3-10(16)17;;/h3-9H2,1-2H3,(H,16,17);2*1H
• InChIKey: GRUWRVQJJWYJBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(5,5-dimethyl-4,5-dihydro-1,3-thiazol-2-yl)piperazin-1-yl]propanoic acid dihydrochloride
• IUPAC传统名: 3-[4-(5,5-dimethyl-4H-1,3-thiazol-2-yl)piperazin-1-yl]propanoic acid dihydrochloride
• 别名: 3-(4-(5,5-dimethyl-4,5-dihydrothiazol-2-yl)piperazin-1-yl)propanoic acid dihydrochloride

登记号

• PubChem SID: 162215482
• PubChem CID: 71308058

理论计算性质

• Acid pKa: 3.1687555
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3340878
• LogD (pH = 7.4): -1.8167661
• Log P: -1.7564468
• 摩尔折射率: 73.6001 cm^3
• 极化性: 28.38908 Å^3
• 极化表面积: 56.14 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: 2 HCl