4-[2-(2-methoxyphenoxy)-2-methylpropanoyl]-1-methylpiperazine-2-carboxylic acid

• ChemBase编号: 749717
• 分子式: C17H24N2O5
• 平均质量: 336.38286
• 单一同位素质量: 336.16852188
• SMILES: N1(C(=O)C(Oc2c(OC)cccc2)(C)C)CC(N(CC1)C)C(=O)O
• Canonical SMILES: COc1ccccc1OC(C(=O)N1CCN(C(C1)C(=O)O)C)(C)C
• InChI: InChI=1S/C17H24N2O5/c1-17(2,24-14-8-6-5-7-13(14)23-4)16(22)19-10-9-18(3)12(11-19)15(20)21/h5-8,12H,9-11H2,1-4H3,(H,20,21)
• InChIKey: DYOJBTUUJBYVAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2-methoxyphenoxy)-2-methylpropanoyl]-1-methylpiperazine-2-carboxylic acid
• IUPAC传统名: 4-[2-(2-methoxyphenoxy)-2-methylpropanoyl]-1-methylpiperazine-2-carboxylic acid
• 别名: 4-[2-(2-methoxyphenoxy)-2-methylpropanoyl]-1-methylpiperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.0760468
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3676606
• LogD (pH = 7.4): -1.6481059
• Log P: -1.3623075
• 摩尔折射率: 87.7718 cm^3
• 极化性: 34.505318 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: 1.19
• LOG S: -4.74
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 5