ethyl 3-(2-methoxyethyl)-1-(oxan-4-yl)piperidine-3-carboxylate

• ChemBase编号: 547356
• 分子式: C16H29NO4
• 平均质量: 299.40576
• 单一同位素质量: 299.20965841
• SMILES: C1(C(=O)OCC)(CN(C2CCOCC2)CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)C1CCOCC1)C(=O)OCC
• InChI: InChI=1S/C16H29NO4/c1-3-21-15(18)16(8-12-19-2)7-4-9-17(13-16)14-5-10-20-11-6-14/h14H,3-13H2,1-2H3
• InChIKey: UYAJZLWXXNNSCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-(2-methoxyethyl)-1-(oxan-4-yl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-(2-methoxyethyl)-1-(oxan-4-yl)piperidine-3-carboxylate
• 别名: ethyl 3-(2-methoxyethyl)-1-(tetrahydro-2H-pyran-4-yl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.338411
• LogD (pH = 7.4): -1.2224324
• Log P: 1.0901065
• 摩尔折射率: 81.9911 cm^3
• 极化性: 32.431614 Å^3
• 极化表面积: 48.0 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: 5
• 质子供体: 0
• Log P: 1.31
• LOG S: -0.51
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 4