N4-[3-(3-fluorophenyl)phenyl]-N1,N1-dimethylpiperazine-1,4-dicarboxamide

• ChemBase编号: 519921
• 分子式: C20H23FN4O2
• 平均质量: 370.4206232
• 单一同位素质量: 370.18050422
• SMILES: C(=O)(N1CCN(C(=O)Nc2cc(c3cc(F)ccc3)ccc2)CC1)N(C)C
• Canonical SMILES: Fc1cccc(c1)c1cccc(c1)NC(=O)N1CCN(CC1)C(=O)N(C)C
• InChI: InChI=1S/C20H23FN4O2/c1-23(2)20(27)25-11-9-24(10-12-25)19(26)22-18-8-4-6-16(14-18)15-5-3-7-17(21)13-15/h3-8,13-14H,9-12H2,1-2H3,(H,22,26)
• InChIKey: QEWXYHHTBXADCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[3-(3-fluorophenyl)phenyl]-N1,N1-dimethylpiperazine-1,4-dicarboxamide
• IUPAC传统名: N4-[3-(3-fluorophenyl)phenyl]-N1,N1-dimethylpiperazine-1,4-dicarboxamide
• 别名: N'-(3'-fluorobiphenyl-3-yl)-N,N-dimethylpiperazine-1,4-dicarboxamide

理论计算性质

JChem

• Acid pKa: 13.263242
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3025105
• LogD (pH = 7.4): 2.30251
• Log P: 2.3025105
• 摩尔折射率: 103.5351 cm^3
• 极化性: 39.604145 Å^3
• 极化表面积: 55.89 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: 2
• 质子供体: 1
• Log P: 2.45
• LOG S: -3.99
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 2