2-(2,3-dimethoxyphenyl)-2-[4-(2-methoxyethyl)piperazin-1-yl]acetic acid

• ChemBase编号: 464242
• 分子式: C17H26N2O5
• 平均质量: 338.39874
• 单一同位素质量: 338.18417194
• SMILES: c1(C(N2CCN(CC2)CCOC)C(=O)O)c(c(OC)ccc1)OC
• Canonical SMILES: COCCN1CCN(CC1)C(c1cccc(c1OC)OC)C(=O)O
• InChI: InChI=1S/C17H26N2O5/c1-22-12-11-18-7-9-19(10-8-18)15(17(20)21)13-5-4-6-14(23-2)16(13)24-3/h4-6,15H,7-12H2,1-3H3,(H,20,21)
• InChIKey: TYBDOTGGQCHLCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dimethoxyphenyl)-2-[4-(2-methoxyethyl)piperazin-1-yl]acetic acid
• IUPAC传统名: (2,3-dimethoxyphenyl)[4-(2-methoxyethyl)piperazin-1-yl]acetic acid
• 别名: (2,3-dimethoxyphenyl)[4-(2-methoxyethyl)piperazin-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 3.653287
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.615113
• LogD (pH = 7.4): -1.7803113
• Log P: -1.6177956
• 摩尔折射率: 90.4506 cm^3
• 极化性: 35.490433 Å^3
• 极化表面积: 71.47 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.59
• LOG S: -4.24
• 极化表面积: 71.47 Å^2
• 可自由旋转的化学键: 8