ethyl 4-(2-phenoxyethyl)-1-(quinolin-5-ylmethyl)piperidine-4-carboxylate

• ChemBase编号: 606627
• 分子式: C26H30N2O3
• 平均质量: 418.528
• 单一同位素质量: 418.22564283
• SMILES: C1(C(=O)OCC)(CCN(Cc2c3c(nccc3)ccc2)CC1)CCOc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCOc2ccccc2)CCN(CC1)Cc1cccc2c1cccn2
• InChI: InChI=1S/C26H30N2O3/c1-2-30-25(29)26(15-19-31-22-9-4-3-5-10-22)13-17-28(18-14-26)20-21-8-6-12-24-23(21)11-7-16-27-24/h3-12,16H,2,13-15,17-20H2,1H3
• InChIKey: CUNNCXXMICYGRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(2-phenoxyethyl)-1-(quinolin-5-ylmethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-(2-phenoxyethyl)-1-(quinolin-5-ylmethyl)piperidine-4-carboxylate
• 别名: ethyl 4-(2-phenoxyethyl)-1-(5-quinolinylmethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5591906
• LogD (pH = 7.4): 3.2806697
• Log P: 4.546166
• 摩尔折射率: 121.7122 cm^3
• 极化性: 49.068436 Å^3
• 极化表面积: 51.66 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: 0
• Log P: 4.74
• LOG S: -4.3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 7