ethyl 4-({3-[2-(methylcarbamoyl)ethyl]phenyl}carbamoyl)piperazine-1-carboxylate

• ChemBase编号: 401024
• 分子式: C18H26N4O4
• 平均质量: 362.42344
• 单一同位素质量: 362.19540533
• SMILES: C(=O)(N1CCN(C(=O)OCC)CC1)Nc1cc(CCC(=O)NC)ccc1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)Nc1cccc(c1)CCC(=O)NC
• InChI: InChI=1S/C18H26N4O4/c1-3-26-18(25)22-11-9-21(10-12-22)17(24)20-15-6-4-5-14(13-15)7-8-16(23)19-2/h4-6,13H,3,7-12H2,1-2H3,(H,19,23)(H,20,24)
• InChIKey: LOEGBLIENIGGGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-({3-[2-(methylcarbamoyl)ethyl]phenyl}carbamoyl)piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-({3-[2-(methylcarbamoyl)ethyl]phenyl}carbamoyl)piperazine-1-carboxylate
• 别名: ethyl 4-[({3-[3-(methylamino)-3-oxopropyl]phenyl}amino)carbonyl]piperazine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 13.348319
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.87392616
• LogD (pH = 7.4): 0.87392575
• Log P: 0.8739262
• 摩尔折射率: 98.7121 cm^3
• 极化性: 37.190445 Å^3
• 极化表面积: 90.98 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: 2
• Log P: -0.31
• LOG S: -2.89
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 6