4-ethoxy-2-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]pyrimidine

• ChemBase编号: 502310
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: c1(nc(ccn1)OCC)N1CC(OCc2cnccc2)CCC1
• Canonical SMILES: CCOc1ccnc(n1)N1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C17H22N4O2/c1-2-22-16-7-9-19-17(20-16)21-10-4-6-15(12-21)23-13-14-5-3-8-18-11-14/h3,5,7-9,11,15H,2,4,6,10,12-13H2,1H3
• InChIKey: MGQYDUCXEFNNLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethoxy-2-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]pyrimidine
• IUPAC传统名: 4-ethoxy-2-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]pyrimidine
• 别名: 4-ethoxy-2-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.4506295
• LogD (pH = 7.4): 2.5541284
• Log P: 2.5555494
• 摩尔折射率: 89.3326 cm^3
• 极化性: 33.74872 Å^3
• 极化表面积: 60.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.91
• LOG S: -2.68
• 极化表面积: 60.37 Å^2
• 可自由旋转的化学键: 6