2-(4-acetylpiperazin-1-yl)-2-(2,6-dimethoxy-4-methylphenyl)acetic acid

• ChemBase编号: 478274
• 分子式: C17H24N2O5
• 平均质量: 336.38286
• 单一同位素质量: 336.16852188
• SMILES: c1(c(cc(cc1OC)C)OC)C(N1CCN(C(=O)C)CC1)C(=O)O
• Canonical SMILES: COc1cc(C)cc(c1C(N1CCN(CC1)C(=O)C)C(=O)O)OC
• InChI: InChI=1S/C17H24N2O5/c1-11-9-13(23-3)15(14(10-11)24-4)16(17(21)22)19-7-5-18(6-8-19)12(2)20/h9-10,16H,5-8H2,1-4H3,(H,21,22)
• InChIKey: FBRQANRAEIPTMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-acetylpiperazin-1-yl)-2-(2,6-dimethoxy-4-methylphenyl)acetic acid
• IUPAC传统名: (4-acetylpiperazin-1-yl)(2,6-dimethoxy-4-methylphenyl)acetic acid
• 别名: (4-acetylpiperazin-1-yl)(2,6-dimethoxy-4-methylphenyl)acetic acid

理论计算性质

JChem

• Acid pKa: 2.8615396
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.8806012
• LogD (pH = 7.4): -2.3518922
• Log P: -0.3805969
• 摩尔折射率: 88.7195 cm^3
• 极化性: 34.424713 Å^3
• 极化表面积: 79.31 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: 6
• 质子供体: 1
• Log P: 1.52
• LOG S: -5.02
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 5