2-(2-chloro-4-methylphenoxy)-1-(piperazin-1-yl)propan-1-one hydrochloride

• ChemBase编号: 279033
• 分子式: C14H20Cl2N2O2
• 平均质量: 319.2268
• 单一同位素质量: 318.09018325
• SMILES: C(=O)(N1CCNCC1)C(Oc1c(cc(cc1)C)Cl)C.Cl
• Canonical SMILES: Cc1ccc(c(c1)Cl)OC(C(=O)N1CCNCC1)C.Cl
• InChI: InChI=1S/C14H19ClN2O2.ClH/c1-10-3-4-13(12(15)9-10)19-11(2)14(18)17-7-5-16-6-8-17;/h3-4,9,11,16H,5-8H2,1-2H3;1H
• InChIKey: QUPZSKMIBKLIPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chloro-4-methylphenoxy)-1-(piperazin-1-yl)propan-1-one hydrochloride
• IUPAC传统名: 2-(2-chloro-4-methylphenoxy)-1-(piperazin-1-yl)propan-1-one hydrochloride
• 别名: 2-(2-chloro-4-methylphenoxy)-1-(piperazin-1-yl)propan-1-one hydrochloride

登记号

• MDL号: MFCD20233583
• PubChem SID: 164334943
• PubChem CID: 54595106

理论计算性质

• Acid pKa: 17.265984
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.19050375
• LogD (pH = 7.4): 1.5235274
• Log P: 2.0842693
• 摩尔折射率: 75.3167 cm^3
• 极化性: 29.563679 Å^3
• 极化表面积: 41.57 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

• 疏水性(logP): 2.789

产品相关信息

• 纯度: 95%