2-[4-(ethylsulfanyl)phenyl]-2-[4-(pyrazin-2-yl)piperazin-1-yl]acetic acid

• ChemBase编号: 714550
• 分子式: C18H22N4O2S
• 平均质量: 358.45788
• 单一同位素质量: 358.14634696
• SMILES: N1(c2nccnc2)CCN(C(C(=O)O)c2ccc(SCC)cc2)CC1
• Canonical SMILES: CCSc1ccc(cc1)C(N1CCN(CC1)c1cnccn1)C(=O)O
• InChI: InChI=1S/C18H22N4O2S/c1-2-25-15-5-3-14(4-6-15)17(18(23)24)22-11-9-21(10-12-22)16-13-19-7-8-20-16/h3-8,13,17H,2,9-12H2,1H3,(H,23,24)
• InChIKey: LLLJAXQFGZJRDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(ethylsulfanyl)phenyl]-2-[4-(pyrazin-2-yl)piperazin-1-yl]acetic acid
• IUPAC传统名: [4-(ethylsulfanyl)phenyl][4-(pyrazin-2-yl)piperazin-1-yl]acetic acid
• 别名: [4-(ethylthio)phenyl](4-pyrazin-2-ylpiperazin-1-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 2.733895
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.093275696
• LogD (pH = 7.4): -0.89176655
• Log P: 0.18613331
• 摩尔折射率: 100.5356 cm^3
• 极化性: 38.35206 Å^3
• 极化表面积: 69.56 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: 5
• 质子供体: 1
• Log P: 2.89
• LOG S: -6.35
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 6