ethyl 1-(2,2-dimethylpropanoyl)-3-[(4-fluorophenyl)methyl]piperidine-3-carboxylate

• ChemBase编号: 596359
• 分子式: C20H28FNO3
• 平均质量: 349.4396232
• 单一同位素质量: 349.20532198
• SMILES: C1(CN(C(=O)C(C)(C)C)CCC1)(C(=O)OCC)Cc1ccc(F)cc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)C(C)(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H28FNO3/c1-5-25-18(24)20(13-15-7-9-16(21)10-8-15)11-6-12-22(14-20)17(23)19(2,3)4/h7-10H,5-6,11-14H2,1-4H3
• InChIKey: HZDYPFNZAHGSHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(2,2-dimethylpropanoyl)-3-[(4-fluorophenyl)methyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-(2,2-dimethylpropanoyl)-3-[(4-fluorophenyl)methyl]piperidine-3-carboxylate
• 别名: ethyl 1-(2,2-dimethylpropanoyl)-3-(4-fluorobenzyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.2254076
• LogD (pH = 7.4): 4.225409
• Log P: 4.225409
• 摩尔折射率: 95.1207 cm^3
• 极化性: 37.023544 Å^3
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.0
• LOG S: -2.94
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 4