methyl 4-[(5-acetyl-2-ethoxyphenyl)carbamoyl]piperazine-1-carboxylate

• ChemBase编号: 506680
• 分子式: C17H23N3O5
• 平均质量: 349.38162
• 单一同位素质量: 349.16377085
• SMILES: C(=O)(N1CCN(C(=O)OC)CC1)Nc1cc(C(=O)C)ccc1OCC
• Canonical SMILES: CCOc1ccc(cc1NC(=O)N1CCN(CC1)C(=O)OC)C(=O)C
• InChI: InChI=1S/C17H23N3O5/c1-4-25-15-6-5-13(12(2)21)11-14(15)18-16(22)19-7-9-20(10-8-19)17(23)24-3/h5-6,11H,4,7-10H2,1-3H3,(H,18,22)
• InChIKey: LKLZJYRKLAUZTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[(5-acetyl-2-ethoxyphenyl)carbamoyl]piperazine-1-carboxylate
• IUPAC传统名: methyl 4-[(5-acetyl-2-ethoxyphenyl)carbamoyl]piperazine-1-carboxylate
• 别名: methyl 4-{[(5-acetyl-2-ethoxyphenyl)amino]carbonyl}piperazine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 11.713146
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7748518
• LogD (pH = 7.4): 0.77483195
• Log P: 0.77485204
• 摩尔折射率: 92.9506 cm^3
• 极化性: 34.90101 Å^3
• 极化表面积: 88.18 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: 1
• Log P: 0.86
• LOG S: -2.48
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 5