ethyl 1-[(8-fluoroquinolin-2-yl)methyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate

• ChemBase编号: 557204
• 分子式: C26H29FN2O3
• 平均质量: 436.5184632
• 单一同位素质量: 436.21622102
• SMILES: n1c2c(F)cccc2ccc1CN1CCC(C(=O)OCC)(CC1)CCOc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCOc2ccccc2)CCN(CC1)Cc1ccc2c(n1)c(F)ccc2
• InChI: InChI=1S/C26H29FN2O3/c1-2-31-25(30)26(15-18-32-22-8-4-3-5-9-22)13-16-29(17-14-26)19-21-12-11-20-7-6-10-23(27)24(20)28-21/h3-12H,2,13-19H2,1H3
• InChIKey: NXQJLQOTYVRUCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(8-fluoroquinolin-2-yl)methyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[(8-fluoroquinolin-2-yl)methyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate
• 别名: ethyl 1-[(8-fluoro-2-quinolinyl)methyl]-4-(2-phenoxyethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.359413
• LogD (pH = 7.4): 4.6517057
• Log P: 4.7703395
• 摩尔折射率: 121.4064 cm^3
• 极化性: 48.68695 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: 4.95
• LOG S: -4.62
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 7