ethyl 3-[(4-fluorophenyl)methyl]-1-(3-methylbutanoyl)piperidine-3-carboxylate

• ChemBase编号: 705502
• 分子式: C20H28FNO3
• 平均质量: 349.4396232
• 单一同位素质量: 349.20532198
• SMILES: C1(CN(C(=O)CC(C)C)CCC1)(C(=O)OCC)Cc1ccc(F)cc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)CC(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H28FNO3/c1-4-25-19(24)20(13-16-6-8-17(21)9-7-16)10-5-11-22(14-20)18(23)12-15(2)3/h6-9,15H,4-5,10-14H2,1-3H3
• InChIKey: BYANXCRIJSHEPI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 95.1948 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: 7
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.857996
• LogD (pH = 7.4): 3.8579965
• Log P: 3.8579965

Provided by Chembridge

• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0
• Log P: 4.22
• LOG S: -3.68