2-methoxyethyl 2-(pyridin-2-yl)piperidine-1-carboxylate

• ChemBase编号: 598430
• 分子式: C14H20N2O3
• 平均质量: 264.3202
• 单一同位素质量: 264.14739251
• SMILES: N1(C(=O)OCCOC)C(c2ncccc2)CCCC1
• Canonical SMILES: COCCOC(=O)N1CCCCC1c1ccccn1
• InChI: InChI=1S/C14H20N2O3/c1-18-10-11-19-14(17)16-9-5-3-7-13(16)12-6-2-4-8-15-12/h2,4,6,8,13H,3,5,7,9-11H2,1H3
• InChIKey: DHQJVLWZEDWTDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxyethyl 2-(pyridin-2-yl)piperidine-1-carboxylate
• IUPAC传统名: 2-methoxyethyl 2-(pyridin-2-yl)piperidine-1-carboxylate
• 别名: 2-methoxyethyl 2-(2-pyridinyl)-1-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6257759
• LogD (pH = 7.4): 1.6397926
• Log P: 1.6399745
• 摩尔折射率: 70.7472 cm^3
• 极化性: 27.8813 Å^3
• 极化表面积: 51.66 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: 4
• 质子供体: 0
• Log P: 0.92
• LOG S: -0.61
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 5