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

• ChemBase编号: 368918
• 分子式: C15H20N2O3S
• 平均质量: 308.3959
• 单一同位素质量: 308.11946351
• SMILES: N1(C(=O)C)CCN(C(C(=O)O)c2ccc(SC)cc2)CC1
• Canonical SMILES: CSc1ccc(cc1)C(N1CCN(CC1)C(=O)C)C(=O)O
• InChI: InChI=1S/C15H20N2O3S/c1-11(18)16-7-9-17(10-8-16)14(15(19)20)12-3-5-13(21-2)6-4-12/h3-6,14H,7-10H2,1-2H3,(H,19,20)
• InChIKey: NKSQIWYZSTZZKR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0047843
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.45996457
• LogD (pH = 7.4): -1.821598
• Log P: -0.24232963
• 摩尔折射率: 83.5108 cm^3
• 极化性: 32.469635 Å^3
• 极化表面积: 60.85 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: 1.83
• LOG S: -5.08
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4