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

• ChemBase编号: 789002
• 分子式: C16H24N2O3S
• 平均质量: 324.43836
• 单一同位素质量: 324.15076364
• SMILES: N1(C(C(=O)O)c2ccc(SC)cc2)CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCN(CC1)C(c1ccc(cc1)SC)C(=O)O
• InChI: InChI=1S/C16H24N2O3S/c1-21-12-11-17-7-9-18(10-8-17)15(16(19)20)13-3-5-14(22-2)6-4-13/h3-6,15H,7-12H2,1-2H3,(H,19,20)
• InChIKey: HTVDFHZQTFAZQR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8792224
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.66470665
• LogD (pH = 7.4): -0.7936264
• Log P: -0.66351223
• 摩尔折射率: 90.2831 cm^3
• 极化性: 35.3095 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.34
• LOG S: -4.78
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7