2-(4-methoxyphenyl)-2-[4-(6-methylpyridin-2-yl)piperazin-1-yl]acetic acid

• ChemBase编号: 359921
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: N1(c2nc(ccc2)C)CCN(C(C(=O)O)c2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)C(N1CCN(CC1)c1cccc(n1)C)C(=O)O
• InChI: InChI=1S/C19H23N3O3/c1-14-4-3-5-17(20-14)21-10-12-22(13-11-21)18(19(23)24)15-6-8-16(25-2)9-7-15/h3-9,18H,10-13H2,1-2H3,(H,23,24)
• InChIKey: QMZRGPXMOMUAAM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.1176591
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.85563886
• LogD (pH = 7.4): -0.10166691
• Log P: -0.108273625
• 摩尔折射率: 96.1905 cm^3
• 极化性: 36.80198 Å^3
• 极化表面积: 65.9 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: 5
• 质子供体: 1
• Log P: 2.83
• LOG S: -6.18
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 5