2-methoxyethyl 2-[2-(4-hydroxyphenyl)ethyl]piperidine-1-carboxylate

• ChemBase编号: 726082
• 分子式: C17H25NO4
• 平均质量: 307.3847
• 单一同位素质量: 307.17835829
• SMILES: N1(C(=O)OCCOC)C(CCc2ccc(cc2)O)CCCC1
• Canonical SMILES: COCCOC(=O)N1CCCCC1CCc1ccc(cc1)O
• InChI: InChI=1S/C17H25NO4/c1-21-12-13-22-17(20)18-11-3-2-4-15(18)8-5-14-6-9-16(19)10-7-14/h6-7,9-10,15,19H,2-5,8,11-13H2,1H3
• InChIKey: NHPOQGBQLFPPMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxyethyl 2-[2-(4-hydroxyphenyl)ethyl]piperidine-1-carboxylate
• IUPAC传统名: 2-methoxyethyl 2-[2-(4-hydroxyphenyl)ethyl]piperidine-1-carboxylate
• 别名: 2-methoxyethyl 2-[2-(4-hydroxyphenyl)ethyl]-1-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 9.505603
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0536077
• LogD (pH = 7.4): 3.0502777
• Log P: 3.0536504
• 摩尔折射率: 84.6881 cm^3
• 极化性: 33.062157 Å^3
• 极化表面积: 59.0 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: 4
• 质子供体: 1
• Log P: 2.61
• LOG S: -3.09
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 7