4-ethyl-N-{4-[ethyl(phenyl)carbamoyl]phenyl}piperazine-1-carboxamide

• ChemBase编号: 504934
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: C(=O)(N1CCN(CC1)CC)Nc1ccc(C(=O)N(c2ccccc2)CC)cc1
• Canonical SMILES: CCN(C(=O)c1ccc(cc1)NC(=O)N1CCN(CC1)CC)c1ccccc1
• InChI: InChI=1S/C22H28N4O2/c1-3-24-14-16-25(17-15-24)22(28)23-19-12-10-18(11-13-19)21(27)26(4-2)20-8-6-5-7-9-20/h5-13H,3-4,14-17H2,1-2H3,(H,23,28)
• InChIKey: GEPJIMKEYFVKGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-N-{4-[ethyl(phenyl)carbamoyl]phenyl}piperazine-1-carboxamide
• IUPAC传统名: 4-ethyl-N-{4-[ethyl(phenyl)carbamoyl]phenyl}piperazine-1-carboxamide
• 别名: 4-ethyl-N-(4-{[ethyl(phenyl)amino]carbonyl}phenyl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.728978
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0839596
• LogD (pH = 7.4): 2.6058488
• Log P: 2.8414493
• 摩尔折射率: 113.5878 cm^3
• 极化性: 42.638218 Å^3
• 极化表面积: 55.89 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: 3
• 质子供体: 1
• Log P: 2.43
• LOG S: -4.05
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 5