2-(pyridin-3-yl)-5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]pyridine

• ChemBase编号: 668973
• 分子式: C21H20N4O2
• 平均质量: 360.4091
• 单一同位素质量: 360.1586259
• SMILES: C(=O)(N1CCC(CC1)Oc1cnccc1)c1cnc(c2cnccc2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)c1cccnc1)N1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C21H20N4O2/c26-21(17-5-6-20(24-14-17)16-3-1-9-22-13-16)25-11-7-18(8-12-25)27-19-4-2-10-23-15-19/h1-6,9-10,13-15,18H,7-8,11-12H2
• InChIKey: ZVOAIVKGPATQJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-3-yl)-5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]pyridine
• IUPAC传统名: 2-(pyridin-3-yl)-5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]pyridine
• 别名: 5-{[4-(pyridin-3-yloxy)piperidin-1-yl]carbonyl}-2,3'-bipyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2121589
• LogD (pH = 7.4): 1.3022598
• Log P: 1.3035078
• 摩尔折射率: 101.2075 cm^3
• 极化性: 40.173573 Å^3
• 极化表面积: 68.21 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: 0.9
• LOG S: -2.6
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 4