2-methoxyethyl 2-[2-(thiophen-2-yl)ethyl]piperidine-1-carboxylate

• ChemBase编号: 422810
• 分子式: C15H23NO3S
• 平均质量: 297.41302
• 单一同位素质量: 297.1398646
• SMILES: N1(C(=O)OCCOC)C(CCc2sccc2)CCCC1
• Canonical SMILES: COCCOC(=O)N1CCCCC1CCc1cccs1
• InChI: InChI=1S/C15H23NO3S/c1-18-10-11-19-15(17)16-9-3-2-5-13(16)7-8-14-6-4-12-20-14/h4,6,12-13H,2-3,5,7-11H2,1H3
• InChIKey: AHJMPKRXGFDQIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxyethyl 2-[2-(thiophen-2-yl)ethyl]piperidine-1-carboxylate
• IUPAC传统名: 2-methoxyethyl 2-[2-(thiophen-2-yl)ethyl]piperidine-1-carboxylate
• 别名: 2-methoxyethyl 2-[2-(2-thienyl)ethyl]-1-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.270097
• LogD (pH = 7.4): 3.270097
• Log P: 3.270097
• 摩尔折射率: 79.7511 cm^3
• 极化性: 31.125807 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.03
• LOG S: -3.96
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 7