ethyl 1-(1H-imidazol-2-ylmethyl)-3-(2-phenoxyethyl)piperidine-3-carboxylate

• ChemBase编号: 756454
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: C1(C(=O)OCC)(CN(Cc2ncc[nH]2)CCC1)CCOc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1ncc[nH]1)CCOc1ccccc1
• InChI: InChI=1S/C20H27N3O3/c1-2-25-19(24)20(10-14-26-17-7-4-3-5-8-17)9-6-13-23(16-20)15-18-21-11-12-22-18/h3-5,7-8,11-12H,2,6,9-10,13-16H2,1H3,(H,21,22)
• InChIKey: GNJXGXCBSRUTGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(1H-imidazol-2-ylmethyl)-3-(2-phenoxyethyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-(1H-imidazol-2-ylmethyl)-3-(2-phenoxyethyl)piperidine-3-carboxylate
• 别名: ethyl 1-(1H-imidazol-2-ylmethyl)-3-(2-phenoxyethyl)-3-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 12.618478
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0146922
• LogD (pH = 7.4): 2.316827
• Log P: 2.499115
• 摩尔折射率: 99.9187 cm^3
• 极化性: 39.232853 Å^3
• 极化表面积: 67.45 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: 3.47
• LOG S: -3.04
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 7