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

• ChemBase编号: 537944
• 分子式: C15H18N4O2
• 平均质量: 286.32902
• 单一同位素质量: 286.14297584
• SMILES: c1(N2CCC(CC2)Oc2cnccc2)cc(ncn1)OC
• Canonical SMILES: COc1ncnc(c1)N1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C15H18N4O2/c1-20-15-9-14(17-11-18-15)19-7-4-12(5-8-19)21-13-3-2-6-16-10-13/h2-3,6,9-12H,4-5,7-8H2,1H3
• InChIKey: CMCCNSMWKOXMSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-6-[4-(pyridin-3-yloxy)piperidin-1-yl]pyrimidine
• IUPAC传统名: 4-methoxy-6-[4-(pyridin-3-yloxy)piperidin-1-yl]pyrimidine
• 别名: 4-methoxy-6-[4-(pyridin-3-yloxy)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): 1.4851155
• LogD (pH = 7.4): 1.6216543
• Log P: 1.6235619
• 摩尔折射率: 80.0684 cm^3
• 极化性: 30.060009 Å^3
• 极化表面积: 60.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.48
• LOG S: -3.4
• 极化表面积: 60.37 Å^2
• 可自由旋转的化学键: 4