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

• ChemBase编号: 625604
• 分子式: C26H33N3O4
• 平均质量: 451.55792
• 单一同位素质量: 451.24710655
• SMILES: C1(=O)N(c2ccc(CN3CC(C(=O)OCC)(CCOc4ccccc4)CCC3)cc2)CCN1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1ccc(cc1)N1CCNC1=O)CCOc1ccccc1
• InChI: InChI=1S/C26H33N3O4/c1-2-32-24(30)26(14-18-33-23-7-4-3-5-8-23)13-6-16-28(20-26)19-21-9-11-22(12-10-21)29-17-15-27-25(29)31/h3-5,7-12H,2,6,13-20H2,1H3,(H,27,31)
• InChIKey: YWUSKYWREOOGCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{[4-(2-oxoimidazolidin-1-yl)phenyl]methyl}-3-(2-phenoxyethyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-{[4-(2-oxoimidazolidin-1-yl)phenyl]methyl}-3-(2-phenoxyethyl)piperidine-3-carboxylate
• 别名: ethyl 1-[4-(2-oxo-1-imidazolidinyl)benzyl]-3-(2-phenoxyethyl)-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): 0.3222082
• LogD (pH = 7.4): 2.0200007
• Log P: 3.3648007
• 摩尔折射率: 127.2202 cm^3
• 极化性: 49.543247 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.18
• LOG S: -5.03
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 8