N4-[2-(2-ethoxyethoxy)phenyl]-N1,N1-dimethylpiperazine-1,4-dicarboxamide

• ChemBase编号: 707394
• 分子式: C18H28N4O4
• 平均质量: 364.43932
• 单一同位素质量: 364.2110554
• SMILES: C(=O)(N1CCN(C(=O)N(C)C)CC1)Nc1c(OCCOCC)cccc1
• Canonical SMILES: CCOCCOc1ccccc1NC(=O)N1CCN(CC1)C(=O)N(C)C
• InChI: InChI=1S/C18H28N4O4/c1-4-25-13-14-26-16-8-6-5-7-15(16)19-17(23)21-9-11-22(12-10-21)18(24)20(2)3/h5-8H,4,9-14H2,1-3H3,(H,19,23)
• InChIKey: GTGZAGWXZJTRDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[2-(2-ethoxyethoxy)phenyl]-N1,N1-dimethylpiperazine-1,4-dicarboxamide
• IUPAC传统名: N4-[2-(2-ethoxyethoxy)phenyl]-N1,N1-dimethylpiperazine-1,4-dicarboxamide
• 别名: N'-[2-(2-ethoxyethoxy)phenyl]-N,N-dimethylpiperazine-1,4-dicarboxamide

理论计算性质

JChem

• Acid pKa: 11.863896
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.66474426
• LogD (pH = 7.4): 0.6647303
• Log P: 0.6647445
• 摩尔折射率: 100.4378 cm^3
• 极化性: 37.789864 Å^3
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.76
• LOG S: -2.51
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 6