ethyl 3-(2-methoxyethyl)-1-(pyridin-3-ylmethyl)piperidine-3-carboxylate

• ChemBase编号: 759891
• 分子式: C17H26N2O3
• 平均质量: 306.39994
• 单一同位素质量: 306.1943427
• SMILES: C1(C(=O)OCC)(CN(Cc2cnccc2)CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)Cc1cccnc1)C(=O)OCC
• InChI: InChI=1S/C17H26N2O3/c1-3-22-16(20)17(8-11-21-2)7-5-10-19(14-17)13-15-6-4-9-18-12-15/h4,6,9,12H,3,5,7-8,10-11,13-14H2,1-2H3
• InChIKey: XDJASUNHVDAMDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-(2-methoxyethyl)-1-(pyridin-3-ylmethyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-(2-methoxyethyl)-1-(pyridin-3-ylmethyl)piperidine-3-carboxylate
• 别名: ethyl 3-(2-methoxyethyl)-1-(3-pyridinylmethyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.176383
• LogD (pH = 7.4): 0.58635086
• Log P: 1.6357211
• 摩尔折射率: 85.9713 cm^3
• 极化性: 33.780155 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.14
• LOG S: -0.88
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 5