4-[3-(2-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]piperidine

• ChemBase编号: 692347
• 分子式: C17H20FN3O
• 平均质量: 301.3586032
• 单一同位素质量: 301.1590405
• SMILES: c12c(noc1CCN(C2)C1CCNCC1)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1c1noc2c1CN(CC2)C1CCNCC1
• InChI: InChI=1S/C17H20FN3O/c18-15-4-2-1-3-13(15)17-14-11-21(10-7-16(14)22-20-17)12-5-8-19-9-6-12/h1-4,12,19H,5-11H2
• InChIKey: MHMCLWLEAFZISC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(2-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]piperidine
• IUPAC传统名: 4-[3-(2-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]piperidine
• 别名: 3-(2-fluorophenyl)-5-piperidin-4-yl-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.5806823
• LogD (pH = 7.4): -0.93679255
• Log P: 1.829912
• 摩尔折射率: 84.4772 cm^3
• 极化性: 33.1632 Å^3
• 极化表面积: 41.3 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.24
• LOG S: -2.3
• 极化表面积: 41.3 Å^2
• 可自由旋转的化学键: 2