2-[3-(ethylsulfanyl)phenyl]-2-[4-(2-methoxyethyl)piperazin-1-yl]acetic acid

• ChemBase编号: 354129
• 分子式: C17H26N2O3S
• 平均质量: 338.46494
• 单一同位素质量: 338.1664137
• SMILES: N1(C(c2cc(SCC)ccc2)C(=O)O)CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCN(CC1)C(c1cccc(c1)SCC)C(=O)O
• InChI: InChI=1S/C17H26N2O3S/c1-3-23-15-6-4-5-14(13-15)16(17(20)21)19-9-7-18(8-10-19)11-12-22-2/h4-6,13,16H,3,7-12H2,1-2H3,(H,20,21)
• InChIKey: ZZENFQDOICCCCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(ethylsulfanyl)phenyl]-2-[4-(2-methoxyethyl)piperazin-1-yl]acetic acid
• IUPAC传统名: [3-(ethylsulfanyl)phenyl][4-(2-methoxyethyl)piperazin-1-yl]acetic acid
• 别名: [3-(ethylthio)phenyl][4-(2-methoxyethyl)piperazin-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 3.9252691
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.40634477
• LogD (pH = 7.4): -0.53790134
• Log P: -0.4046323
• 摩尔折射率: 95.0809 cm^3
• 极化性: 37.15028 Å^3
• 极化表面积: 53.01 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: 5
• 质子供体: 1
• Log P: 1.87
• LOG S: -5.33
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 8