2-[4-(2-hydroxyphenyl)piperazin-1-yl]-2-[4-(methylsulfanyl)phenyl]acetic acid

• ChemBase编号: 499826
• 分子式: C19H22N2O3S
• 平均质量: 358.45458
• 单一同位素质量: 358.13511357
• SMILES: N1(c2c(O)cccc2)CCN(C(C(=O)O)c2ccc(SC)cc2)CC1
• Canonical SMILES: CSc1ccc(cc1)C(N1CCN(CC1)c1ccccc1O)C(=O)O
• InChI: InChI=1S/C19H22N2O3S/c1-25-15-8-6-14(7-9-15)18(19(23)24)21-12-10-20(11-13-21)16-4-2-3-5-17(16)22/h2-9,18,22H,10-13H2,1H3,(H,23,24)
• InChIKey: GVWWXEWBCNXSRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2-hydroxyphenyl)piperazin-1-yl]-2-[4-(methylsulfanyl)phenyl]acetic acid
• IUPAC传统名: [4-(2-hydroxyphenyl)piperazin-1-yl][4-(methylsulfanyl)phenyl]acetic acid
• 别名: [4-(2-hydroxyphenyl)piperazin-1-yl][4-(methylthio)phenyl]acetic acid

理论计算性质

JChem

• Acid pKa: 3.0067987
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4513308
• LogD (pH = 7.4): 0.54514736
• Log P: 1.49267
• 摩尔折射率: 101.719 cm^3
• 极化性: 38.903778 Å^3
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.91
• LOG S: -6.37
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 5