4-methoxy-6-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]pyrimidine

• ChemBase编号: 463226
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: c1(N2CC(OCc3ncccc3)CCC2)cc(ncn1)OC
• Canonical SMILES: COc1ncnc(c1)N1CCCC(C1)OCc1ccccn1
• InChI: InChI=1S/C16H20N4O2/c1-21-16-9-15(18-12-19-16)20-8-4-6-14(10-20)22-11-13-5-2-3-7-17-13/h2-3,5,7,9,12,14H,4,6,8,10-11H2,1H3
• InChIKey: FFOMMHSCUJCOSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-6-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]pyrimidine
• IUPAC传统名: 4-methoxy-6-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]pyrimidine
• 别名: 4-methoxy-6-[3-(pyridin-2-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): 2.1207912
• LogD (pH = 7.4): 2.1948693
• Log P: 2.1958847
• 摩尔折射率: 84.4293 cm^3
• 极化性: 31.907373 Å^3
• 极化表面积: 60.37 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: 5
• 质子供体: 0
• Log P: 2.38
• LOG S: -2.13
• 极化表面积: 60.37 Å^2
• 可自由旋转的化学键: 5