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

• ChemBase编号: 792410
• 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(c2ccc(cc2)F)cc1
• Canonical SMILES: Fc1ccc(cc1)c1ccc(cn1)C(=O)N1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C22H20FN3O2/c23-18-6-3-16(4-7-18)21-8-5-17(14-25-21)22(27)26-12-9-19(10-13-26)28-20-2-1-11-24-15-20/h1-8,11,14-15,19H,9-10,12-13H2
• InChIKey: NEQINEZCJHUODS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]pyridine
• IUPAC传统名: 2-(4-fluorophenyl)-5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]pyridine
• 别名: 2-(4-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): 2.5941348
• LogD (pH = 7.4): 2.6629157
• Log P: 2.6638823
• 摩尔折射率: 103.5808 cm^3
• 极化性: 40.71108 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: 2.13
• LOG S: -3.77
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 4