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

• ChemBase编号: 598964
• 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(cc1)c1ccncc1
• Canonical SMILES: O=C(c1ccc(nc1)c1ccncc1)N1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C21H20N4O2/c26-21(17-3-4-20(24-14-17)16-5-10-22-11-6-16)25-12-7-18(8-13-25)27-19-2-1-9-23-15-19/h1-6,9-11,14-15,18H,7-8,12-13H2
• InChIKey: LPRJYRBOURSTEZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 40.17163 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
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2189378
• LogD (pH = 7.4): 1.3023499
• Log P: 1.3035078
• 摩尔折射率: 101.2075 cm^3

Provided by Chembridge

• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0
• Log P: 0.81
• LOG S: -2.52