ethyl 3-(2-methoxyethyl)-1-{[4-(2-oxoimidazolidin-1-yl)phenyl]methyl}piperidine-3-carboxylate

• ChemBase编号: 623253
• 分子式: C21H31N3O4
• 平均质量: 389.48854
• 单一同位素质量: 389.23145649
• SMILES: C1(=O)N(c2ccc(CN3CC(C(=O)OCC)(CCC3)CCOC)cc2)CCN1
• Canonical SMILES: COCCC1(CCCN(C1)Cc1ccc(cc1)N1CCNC1=O)C(=O)OCC
• InChI: InChI=1S/C21H31N3O4/c1-3-28-19(25)21(10-14-27-2)9-4-12-23(16-21)15-17-5-7-18(8-6-17)24-13-11-22-20(24)26/h5-8H,3-4,9-16H2,1-2H3,(H,22,26)
• InChIKey: PJZGGSWTERDFDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-(2-methoxyethyl)-1-{[4-(2-oxoimidazolidin-1-yl)phenyl]methyl}piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-(2-methoxyethyl)-1-{[4-(2-oxoimidazolidin-1-yl)phenyl]methyl}piperidine-3-carboxylate
• 别名: ethyl 3-(2-methoxyethyl)-1-[4-(2-oxo-1-imidazolidinyl)benzyl]-3-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 15.585336
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3865786
• LogD (pH = 7.4): 0.3028151
• Log P: 1.6737756
• 摩尔折射率: 107.7115 cm^3
• 极化性: 41.818176 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.18
• LOG S: -3.31
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6