ethyl 4-(2-methoxyethyl)-1-(pyridin-4-ylmethyl)piperidine-4-carboxylate

• ChemBase编号: 455833
• 分子式: C17H26N2O3
• 平均质量: 306.39994
• 单一同位素质量: 306.1943427
• SMILES: C1(C(=O)OCC)(CCN(Cc2ccncc2)CC1)CCOC
• Canonical SMILES: COCCC1(CCN(CC1)Cc1ccncc1)C(=O)OCC
• InChI: InChI=1S/C17H26N2O3/c1-3-22-16(20)17(8-13-21-2)6-11-19(12-7-17)14-15-4-9-18-10-5-15/h4-5,9-10H,3,6-8,11-14H2,1-2H3
• InChIKey: HXWUHNOLJOYJSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(2-methoxyethyl)-1-(pyridin-4-ylmethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-(2-methoxyethyl)-1-(pyridin-4-ylmethyl)piperidine-4-carboxylate
• 别名: ethyl 4-(2-methoxyethyl)-1-(4-pyridinylmethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8149643
• LogD (pH = 7.4): 0.92154235
• Log P: 1.4798137
• 摩尔折射率: 86.1253 cm^3
• 极化性: 33.779903 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: 1.35
• LOG S: -1.02
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 5