N4-[3-(dimethylcarbamoyl)-2-methylphenyl]-N1,N1-dimethylpiperazine-1,4-dicarboxamide

• ChemBase编号: 620107
• 分子式: C18H27N5O3
• 平均质量: 361.43868
• 单一同位素质量: 361.21138975
• SMILES: C(=O)(N1CCN(C(=O)N(C)C)CC1)Nc1c(c(C(=O)N(C)C)ccc1)C
• Canonical SMILES: O=C(N1CCN(CC1)C(=O)N(C)C)Nc1cccc(c1C)C(=O)N(C)C
• InChI: InChI=1S/C18H27N5O3/c1-13-14(16(24)20(2)3)7-6-8-15(13)19-17(25)22-9-11-23(12-10-22)18(26)21(4)5/h6-8H,9-12H2,1-5H3,(H,19,25)
• InChIKey: MYURPWJNKBPNQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[3-(dimethylcarbamoyl)-2-methylphenyl]-N1,N1-dimethylpiperazine-1,4-dicarboxamide
• IUPAC传统名: N4-[3-(dimethylcarbamoyl)-2-methylphenyl]-N1,N1-dimethylpiperazine-1,4-dicarboxamide
• 别名: N'-{3-[(dimethylamino)carbonyl]-2-methylphenyl}-N,N-dimethylpiperazine-1,4-dicarboxamide

理论计算性质

JChem

• Acid pKa: 13.262303
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3239969
• LogD (pH = 7.4): 0.32399654
• Log P: 0.3239971
• 摩尔折射率: 102.0955 cm^3
• 极化性: 37.33555 Å^3
• 极化表面积: 76.2 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.31
• LOG S: -2.88
• 极化表面积: 76.2 Å^2
• 可自由旋转的化学键: 2