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

• ChemBase编号: 479914
• 分子式: C26H33N3O3
• 平均质量: 435.55852
• 单一同位素质量: 435.25219193
• SMILES: C1(C(=O)OCC)(CN(Cc2ccc(N3C(=O)NCC3)cc2)CCC1)CCc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1ccc(cc1)N1CCNC1=O)CCc1ccccc1
• InChI: InChI=1S/C26H33N3O3/c1-2-32-24(30)26(15-13-21-7-4-3-5-8-21)14-6-17-28(20-26)19-22-9-11-23(12-10-22)29-18-16-27-25(29)31/h3-5,7-12H,2,6,13-20H2,1H3,(H,27,31)
• InChIKey: DSFVTXRNXYHMOT-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-phenylethyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-{[4-(2-oxoimidazolidin-1-yl)phenyl]methyl}-3-(2-phenylethyl)piperidine-3-carboxylate
• 别名: ethyl 1-[4-(2-oxo-1-imidazolidinyl)benzyl]-3-(2-phenylethyl)-3-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): 0.89737576
• LogD (pH = 7.4): 2.534011
• Log P: 4.0457006
• 摩尔折射率: 125.7276 cm^3
• 极化性: 48.865475 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 4.35
• LOG S: -5.6
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7