2-(6-aminopyridin-3-yl)-2-[4-(2-phenoxyethyl)piperazin-1-yl]acetic acid

• ChemBase编号: 827770
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: N1(C(C(=O)O)c2cnc(N)cc2)CCN(CC1)CCOc1ccccc1
• Canonical SMILES: OC(=O)C(c1ccc(nc1)N)N1CCN(CC1)CCOc1ccccc1
• InChI: InChI=1S/C19H24N4O3/c20-17-7-6-15(14-21-17)18(19(24)25)23-10-8-22(9-11-23)12-13-26-16-4-2-1-3-5-16/h1-7,14,18H,8-13H2,(H2,20,21)(H,24,25)
• InChIKey: HDYJFHHPCVJNFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6-aminopyridin-3-yl)-2-[4-(2-phenoxyethyl)piperazin-1-yl]acetic acid
• IUPAC传统名: (6-aminopyridin-3-yl)[4-(2-phenoxyethyl)piperazin-1-yl]acetic acid
• 别名: (6-aminopyridin-3-yl)[4-(2-phenoxyethyl)piperazin-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 3.2201374
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.2208524
• LogD (pH = 7.4): -1.1311977
• Log P: -1.099208
• 摩尔折射率: 99.8899 cm^3
• 极化性: 38.40772 Å^3
• 极化表面积: 91.92 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.33
• LOG S: -5.0
• 极化表面积: 91.92 Å^2
• 可自由旋转的化学键: 7