2-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}-2-[2-(methylsulfanyl)phenyl]acetic acid

• ChemBase编号: 714016
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: c1(n(ccn1)C)CN1CCN(C(c2c(SC)cccc2)C(=O)O)CC1
• Canonical SMILES: CSc1ccccc1C(N1CCN(CC1)Cc1nccn1C)C(=O)O
• InChI: InChI=1S/C18H24N4O2S/c1-20-8-7-19-16(20)13-21-9-11-22(12-10-21)17(18(23)24)14-5-3-4-6-15(14)25-2/h3-8,17H,9-13H2,1-2H3,(H,23,24)
• InChIKey: BETWOVFSNXLBTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}-2-[2-(methylsulfanyl)phenyl]acetic acid
• IUPAC传统名: {4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl}[2-(methylsulfanyl)phenyl]acetic acid
• 别名: {4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}[2-(methylthio)phenyl]acetic acid

理论计算性质

JChem

• Acid pKa: 1.2713894
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2428262
• LogD (pH = 7.4): -0.7395585
• Log P: -0.7380088
• 摩尔折射率: 101.0307 cm^3
• 极化性: 39.102936 Å^3
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.73
• LOG S: -5.38
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 6