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

• ChemBase编号: 444086
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: c1(N2CC(OCc3cnccc3)CCC2)ncc(cn1)OC
• Canonical SMILES: COc1cnc(nc1)N1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C16H20N4O2/c1-21-15-9-18-16(19-10-15)20-7-3-5-14(11-20)22-12-13-4-2-6-17-8-13/h2,4,6,8-10,14H,3,5,7,11-12H2,1H3
• InChIKey: VMTLGLVMAIYWFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-2-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]pyrimidine
• IUPAC传统名: 5-methoxy-2-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]pyrimidine
• 别名: 5-methoxy-2-[3-(3-pyridinylmethoxy)-1-piperidinyl]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.5437163
• LogD (pH = 7.4): 1.6034532
• Log P: 1.6042838
• 摩尔折射率: 84.2705 cm^3
• 极化性: 31.910952 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: 2.19
• LOG S: -1.96
• 极化表面积: 60.37 Å^2
• 可自由旋转的化学键: 5