2-methoxyethyl 2-(3-fluorophenyl)piperidine-1-carboxylate

• ChemBase编号: 457666
• 分子式: C15H20FNO3
• 平均质量: 281.3226032
• 单一同位素质量: 281.14272173
• SMILES: N1(C(=O)OCCOC)C(c2cc(F)ccc2)CCCC1
• Canonical SMILES: COCCOC(=O)N1CCCCC1c1cccc(c1)F
• InChI: InChI=1S/C15H20FNO3/c1-19-9-10-20-15(18)17-8-3-2-7-14(17)12-5-4-6-13(16)11-12/h4-6,11,14H,2-3,7-10H2,1H3
• InChIKey: RQYTXOUCIBHUOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxyethyl 2-(3-fluorophenyl)piperidine-1-carboxylate
• IUPAC传统名: 2-methoxyethyl 2-(3-fluorophenyl)piperidine-1-carboxylate
• 别名: 2-methoxyethyl 2-(3-fluorophenyl)-1-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.7666876
• LogD (pH = 7.4): 2.7666876
• Log P: 2.7666876
• 摩尔折射率: 73.5676 cm^3
• 极化性: 28.464123 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.46
• LOG S: -3.35
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 5