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

• ChemBase编号: 397665
• 分子式: C18H20N2O4S
• 平均质量: 360.4274
• 单一同位素质量: 360.11437813
• SMILES: C(=O)(N1CCN(C(C(=O)O)c2ccc(SC)cc2)CC1)c1occc1
• Canonical SMILES: CSc1ccc(cc1)C(N1CCN(CC1)C(=O)c1ccco1)C(=O)O
• InChI: InChI=1S/C18H20N2O4S/c1-25-14-6-4-13(5-7-14)16(18(22)23)19-8-10-20(11-9-19)17(21)15-3-2-12-24-15/h2-7,12,16H,8-11H2,1H3,(H,22,23)
• InChIKey: PFXSSHFYKIARIB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0598497
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.65165615
• LogD (pH = 7.4): -0.9029656
• Log P: 1.1430528
• 摩尔折射率: 96.5722 cm^3
• 极化性: 36.897984 Å^3
• 极化表面积: 73.99 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: 5
• 质子供体: 1
• Log P: 2.54
• LOG S: -6.07
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 5