methyl 4-[4-methyl-3-(2-oxoimidazolidin-1-yl)benzoyl]piperazine-1-carboxylate

• ChemBase编号: 623025
• 分子式: C17H22N4O4
• 平均质量: 346.38098
• 单一同位素质量: 346.1641052
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)N2CCN(C(=O)OC)CC2)ccc1C
• Canonical SMILES: COC(=O)N1CCN(CC1)C(=O)c1ccc(c(c1)N1CCNC1=O)C
• InChI: InChI=1S/C17H22N4O4/c1-12-3-4-13(11-14(12)21-6-5-18-16(21)23)15(22)19-7-9-20(10-8-19)17(24)25-2/h3-4,11H,5-10H2,1-2H3,(H,18,23)
• InChIKey: VIVZUMNSKYIVLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[4-methyl-3-(2-oxoimidazolidin-1-yl)benzoyl]piperazine-1-carboxylate
• IUPAC传统名: methyl 4-[4-methyl-3-(2-oxoimidazolidin-1-yl)benzoyl]piperazine-1-carboxylate
• 别名: methyl 4-[4-methyl-3-(2-oxo-1-imidazolidinyl)benzoyl]-1-piperazinecarboxylate

理论计算性质

JChem

• Acid pKa: 15.584643
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.2983466
• LogD (pH = 7.4): 0.2983467
• Log P: 0.2983467
• 摩尔折射率: 91.4992 cm^3
• 极化性: 34.363167 Å^3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.34
• LOG S: -1.89
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 3