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

• ChemBase编号: 485244
• 分子式: C14H20N2O2S
• 平均质量: 280.3858
• 单一同位素质量: 280.12454889
• SMILES: C(N1CCN(CC1)C)(c1c(SC)cccc1)C(=O)O
• Canonical SMILES: CSc1ccccc1C(N1CCN(CC1)C)C(=O)O
• InChI: InChI=1S/C14H20N2O2S/c1-15-7-9-16(10-8-15)13(14(17)18)11-5-3-4-6-12(11)19-2/h3-6,13H,7-10H2,1-2H3,(H,17,18)
• InChIKey: CEVAPYXYPRTVOW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 0.80160487
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.64412236
• LogD (pH = 7.4): -0.6645976
• Log P: -0.643053
• 摩尔折射率: 79.2396 cm^3
• 极化性: 30.932371 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.6
• LOG S: -4.68
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4