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

• ChemBase编号: 864329
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: c1(nc(cc(n1)OC)OC)N1CCC(CC1)OCc1cnccc1
• Canonical SMILES: COc1cc(OC)nc(n1)N1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C17H22N4O3/c1-22-15-10-16(23-2)20-17(19-15)21-8-5-14(6-9-21)24-12-13-4-3-7-18-11-13/h3-4,7,10-11,14H,5-6,8-9,12H2,1-2H3
• InChIKey: TZXGPRTUZGZSAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethoxy-2-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]pyrimidine
• IUPAC传统名: 4,6-dimethoxy-2-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]pyrimidine
• 别名: 4,6-dimethoxy-2-[4-(3-pyridinylmethoxy)-1-piperidinyl]pyrimidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.0914335
• LogD (pH = 7.4): 2.1769545
• Log P: 2.1781247
• 摩尔折射率: 91.5815 cm^3
• 极化性: 34.447124 Å^3
• 极化表面积: 69.6 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: 6
• 质子供体: 0
• Log P: 3.33
• LOG S: -3.15
• 极化表面积: 69.6 Å^2
• 可自由旋转的化学键: 6