methyl 4-{[3-(2-methoxyacetamido)phenyl]carbamoyl}piperazine-1-carboxylate

• ChemBase编号: 738439
• 分子式: C16H22N4O5
• 平均质量: 350.36968
• 单一同位素质量: 350.15901982
• SMILES: C(=O)(N1CCN(C(=O)OC)CC1)Nc1cc(NC(=O)COC)ccc1
• Canonical SMILES: COCC(=O)Nc1cccc(c1)NC(=O)N1CCN(CC1)C(=O)OC
• InChI: InChI=1S/C16H22N4O5/c1-24-11-14(21)17-12-4-3-5-13(10-12)18-15(22)19-6-8-20(9-7-19)16(23)25-2/h3-5,10H,6-9,11H2,1-2H3,(H,17,21)(H,18,22)
• InChIKey: FVGHMPYSJPDJJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[3-(2-methoxyacetamido)phenyl]carbamoyl}piperazine-1-carboxylate
• IUPAC传统名: methyl 4-{[3-(2-methoxyacetamido)phenyl]carbamoyl}piperazine-1-carboxylate
• 别名: methyl 4-[({3-[(methoxyacetyl)amino]phenyl}amino)carbonyl]piperazine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 12.615349
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.08165663
• LogD (pH = 7.4): 0.08165415
• Log P: 0.08165666
• 摩尔折射率: 92.6524 cm^3
• 极化性: 34.254772 Å^3
• 极化表面积: 100.21 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: 5
• 质子供体: 2
• Log P: -0.44
• LOG S: -2.69
• 极化表面积: 100.21 Å^2
• 可自由旋转的化学键: 5