2-(4-{[4-(2-methanesulfonylethyl)piperazin-1-yl]methyl}phenoxy)propanoic acid

• ChemBase编号: 523713
• 分子式: C17H26N2O5S
• 平均质量: 370.46374
• 单一同位素质量: 370.15624294
• SMILES: S(=O)(=O)(CCN1CCN(Cc2ccc(OC(C(=O)O)C)cc2)CC1)C
• Canonical SMILES: OC(=O)C(Oc1ccc(cc1)CN1CCN(CC1)CCS(=O)(=O)C)C
• InChI: InChI=1S/C17H26N2O5S/c1-14(17(20)21)24-16-5-3-15(4-6-16)13-19-9-7-18(8-10-19)11-12-25(2,22)23/h3-6,14H,7-13H2,1-2H3,(H,20,21)
• InChIKey: DXJAHKLPSDFRCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[4-(2-methanesulfonylethyl)piperazin-1-yl]methyl}phenoxy)propanoic acid
• IUPAC传统名: 2-(4-{[4-(2-methanesulfonylethyl)piperazin-1-yl]methyl}phenoxy)propanoic acid
• 别名: 2-[4-({4-[2-(methylsulfonyl)ethyl]piperazin-1-yl}methyl)phenoxy]propanoic acid

理论计算性质

JChem

• Acid pKa: 3.1663823
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.3081484
• LogD (pH = 7.4): -3.0079613
• Log P: -2.2723284
• 摩尔折射率: 95.7599 cm^3
• 极化性: 38.30721 Å^3
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.48
• LOG S: -3.56
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 8