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

• ChemBase编号: 356674
• 分子式: C22H20FN3O2
• 平均质量: 377.4115032
• 单一同位素质量: 377.15395512
• SMILES: C(=O)(N1CCC(CC1)Oc1cnccc1)c1cnc(c2c(F)cccc2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)c1ccccc1F)N1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C22H20FN3O2/c23-20-6-2-1-5-19(20)21-8-7-16(14-25-21)22(27)26-12-9-17(10-13-26)28-18-4-3-11-24-15-18/h1-8,11,14-15,17H,9-10,12-13H2
• InChIKey: PHNKGDHKUAJZBX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5954926
• LogD (pH = 7.4): 2.6629326
• Log P: 2.6638823
• 摩尔折射率: 103.5808 cm^3
• 极化性: 40.718452 Å^3
• 极化表面积: 55.32 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: 4
• 质子供体: 0
• Log P: 2.7
• LOG S: -4.26
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 4