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

• ChemBase编号: 336761
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c1(C(N2CCN(Cc3n(ccn3)C)CC2)C(=O)O)oc2c(c1)cccc2
• Canonical SMILES: OC(=O)C(c1cc2c(o1)cccc2)N1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C19H22N4O3/c1-21-7-6-20-17(21)13-22-8-10-23(11-9-22)18(19(24)25)16-12-14-4-2-3-5-15(14)26-16/h2-7,12,18H,8-11,13H2,1H3,(H,24,25)
• InChIKey: TUFLVFZTQQGCFZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3450818
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9986523
• LogD (pH = 7.4): -1.0981705
• Log P: -0.74832296
• 摩尔折射率: 96.9904 cm^3
• 极化性: 38.592434 Å^3
• 极化表面积: 74.74 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: 1.7
• LOG S: -5.31
• 极化表面积: 74.74 Å^2
• 可自由旋转的化学键: 5