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

• ChemBase编号: 489902
• 分子式: C25H31N3O3
• 平均质量: 421.53194
• 单一同位素质量: 421.23654187
• SMILES: C1(=O)N(c2ccc(CN3CCC(C(=O)OCC)(Cc4ccccc4)CC3)cc2)CCN1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1ccc(cc1)N1CCNC1=O)Cc1ccccc1
• InChI: InChI=1S/C25H31N3O3/c1-2-31-23(29)25(18-20-6-4-3-5-7-20)12-15-27(16-13-25)19-21-8-10-22(11-9-21)28-17-14-26-24(28)30/h3-11H,2,12-19H2,1H3,(H,26,30)
• InChIKey: BTFJKKDTRCZQTF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.585336
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8228442
• LogD (pH = 7.4): 2.5968945
• Log P: 3.4452243
• 摩尔折射率: 121.2806 cm^3
• 极化性: 47.02287 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.19
• LOG S: -4.48
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6