N1,N1-dimethyl-N4-(2-phenoxyphenyl)piperazine-1,4-dicarboxamide

• ChemBase编号: 521971
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: C(=O)(N1CCN(C(=O)N(C)C)CC1)Nc1c(Oc2ccccc2)cccc1
• Canonical SMILES: O=C(N1CCN(CC1)C(=O)N(C)C)Nc1ccccc1Oc1ccccc1
• InChI: InChI=1S/C20H24N4O3/c1-22(2)20(26)24-14-12-23(13-15-24)19(25)21-17-10-6-7-11-18(17)27-16-8-4-3-5-9-16/h3-11H,12-15H2,1-2H3,(H,21,25)
• InChIKey: AMVKLIHLOXMNTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N1,N1-dimethyl-N4-(2-phenoxyphenyl)piperazine-1,4-dicarboxamide
• IUPAC传统名: N1,N1-dimethyl-N4-(2-phenoxyphenyl)piperazine-1,4-dicarboxamide
• 别名: N,N-dimethyl-N'-(2-phenoxyphenyl)piperazine-1,4-dicarboxamide

理论计算性质

JChem

• Acid pKa: 11.754181
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0128703
• LogD (pH = 7.4): 2.0128522
• Log P: 2.0128706
• 摩尔折射率: 104.4233 cm^3
• 极化性: 39.343803 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.64
• LOG S: -4.14
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3