2-(5-chloro-2-ethoxyphenyl)-2-[4-(pyrazin-2-yl)piperazin-1-yl]acetic acid

• ChemBase编号: 333946
• 分子式: C18H21ClN4O3
• 平均质量: 376.83734
• 单一同位素质量: 376.13021823
• SMILES: c1(C(N2CCN(c3nccnc3)CC2)C(=O)O)c(ccc(c1)Cl)OCC
• Canonical SMILES: CCOc1ccc(cc1C(N1CCN(CC1)c1cnccn1)C(=O)O)Cl
• InChI: InChI=1S/C18H21ClN4O3/c1-2-26-15-4-3-13(19)11-14(15)17(18(24)25)23-9-7-22(8-10-23)16-12-20-5-6-21-16/h3-6,11-12,17H,2,7-10H2,1H3,(H,24,25)
• InChIKey: OASCPCASQOBDGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-chloro-2-ethoxyphenyl)-2-[4-(pyrazin-2-yl)piperazin-1-yl]acetic acid
• IUPAC传统名: (5-chloro-2-ethoxyphenyl)[4-(pyrazin-2-yl)piperazin-1-yl]acetic acid
• 别名: (5-chloro-2-ethoxyphenyl)(4-pyrazin-2-ylpiperazin-1-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 2.6466234
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.2345666
• LogD (pH = 7.4): -1.0413781
• Log P: 0.6539584
• 摩尔折射率: 98.9955 cm^3
• 极化性: 37.894505 Å^3
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.01
• LOG S: -6.59
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 6