2-{2-methoxy-5-[(2-methyl-4-phenylpiperazin-1-yl)methyl]phenoxy}acetic acid

• ChemBase编号: 553943
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: N1(CC(N(Cc2cc(OCC(=O)O)c(cc2)OC)CC1)C)c1ccccc1
• Canonical SMILES: COc1ccc(cc1OCC(=O)O)CN1CCN(CC1C)c1ccccc1
• InChI: InChI=1S/C21H26N2O4/c1-16-13-23(18-6-4-3-5-7-18)11-10-22(16)14-17-8-9-19(26-2)20(12-17)27-15-21(24)25/h3-9,12,16H,10-11,13-15H2,1-2H3,(H,24,25)
• InChIKey: ZUDITFGBKSNXGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-methoxy-5-[(2-methyl-4-phenylpiperazin-1-yl)methyl]phenoxy}acetic acid
• IUPAC传统名: 2-methoxy-5-[(2-methyl-4-phenylpiperazin-1-yl)methyl]phenoxyacetic acid
• 别名: {2-methoxy-5-[(2-methyl-4-phenylpiperazin-1-yl)methyl]phenoxy}acetic acid

理论计算性质

JChem

• Acid pKa: 3.1254036
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.5041074
• LogD (pH = 7.4): 0.35488653
• Log P: 0.50254625
• 摩尔折射率: 104.5791 cm^3
• 极化性: 40.296207 Å^3
• 极化表面积: 62.24 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: 5
• 质子供体: 1
• Log P: 2.74
• LOG S: -6.31
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 7