2-[4-(ethanesulfonyl)piperazin-1-yl]-2-(4-methoxy-3,5-dimethylphenyl)acetic acid

• ChemBase编号: 769783
• 分子式: C17H26N2O5S
• 平均质量: 370.46374
• 单一同位素质量: 370.15624294
• SMILES: S(=O)(=O)(N1CCN(C(c2cc(c(c(c2)C)OC)C)C(=O)O)CC1)CC
• Canonical SMILES: COc1c(C)cc(cc1C)C(N1CCN(CC1)S(=O)(=O)CC)C(=O)O
• InChI: InChI=1S/C17H26N2O5S/c1-5-25(22,23)19-8-6-18(7-9-19)15(17(20)21)14-10-12(2)16(24-4)13(3)11-14/h10-11,15H,5-9H2,1-4H3,(H,20,21)
• InChIKey: DDYTYEPYHSEWAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(ethanesulfonyl)piperazin-1-yl]-2-(4-methoxy-3,5-dimethylphenyl)acetic acid
• IUPAC传统名: [4-(ethanesulfonyl)piperazin-1-yl](4-methoxy-3,5-dimethylphenyl)acetic acid
• 别名: [4-(ethylsulfonyl)piperazin-1-yl](4-methoxy-3,5-dimethylphenyl)acetic acid

理论计算性质

JChem

• Acid pKa: 2.8691888
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.27594325
• LogD (pH = 7.4): -1.6837916
• Log P: 0.10744829
• 摩尔折射率: 95.7709 cm^3
• 极化性: 37.78204 Å^3
• 极化表面积: 87.15 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: 6
• 质子供体: 1
• Log P: 1.39
• LOG S: -5.16
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 5