2-(4-phenylpiperazin-1-yl)-2-(3,4,5-trimethoxyphenyl)acetic acid

• ChemBase编号: 840371
• 分子式: C21H26N2O5
• 平均质量: 386.44154
• 单一同位素质量: 386.18417194
• SMILES: c1(C(N2CCN(CC2)c2ccccc2)C(=O)O)cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(N1CCN(CC1)c1ccccc1)C(=O)O
• InChI: InChI=1S/C21H26N2O5/c1-26-17-13-15(14-18(27-2)20(17)28-3)19(21(24)25)23-11-9-22(10-12-23)16-7-5-4-6-8-16/h4-8,13-14,19H,9-12H2,1-3H3,(H,24,25)
• InChIKey: HPEQVCXWTJBYHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-phenylpiperazin-1-yl)-2-(3,4,5-trimethoxyphenyl)acetic acid
• IUPAC传统名: (4-phenylpiperazin-1-yl)(3,4,5-trimethoxyphenyl)acetic acid
• 别名: (4-phenylpiperazin-1-yl)(3,4,5-trimethoxyphenyl)acetic acid

理论计算性质

JChem

• Acid pKa: 2.8913574
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.65227175
• LogD (pH = 7.4): -0.33675882
• Log P: 0.71821266
• 摩尔折射率: 106.3688 cm^3
• 极化性: 40.985447 Å^3
• 极化表面积: 71.47 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: 1
• Log P: 2.81
• LOG S: -6.49
• 极化表面积: 71.47 Å^2
• 可自由旋转的化学键: 7