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

• ChemBase编号: 697261
• 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(c2cc(F)ccc2)cc1
• Canonical SMILES: Fc1cccc(c1)c1ccc(cn1)C(=O)N1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C22H20FN3O2/c23-18-4-1-3-16(13-18)21-7-6-17(14-25-21)22(27)26-11-8-19(9-12-26)28-20-5-2-10-24-15-20/h1-7,10,13-15,19H,8-9,11-12H2
• InChIKey: AAOWMRRIFLSJBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluorophenyl)-5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]pyridine
• IUPAC传统名: 2-(3-fluorophenyl)-5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]pyridine
• 别名: 2-(3-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): 2.5946314
• LogD (pH = 7.4): 2.662922
• Log P: 2.6638823
• 摩尔折射率: 103.5808 cm^3
• 极化性: 40.713795 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: 2.22
• LOG S: -3.85
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 4