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

• ChemBase编号: 786700
• 分子式: C19H24FN3O
• 平均质量: 329.4117632
• 单一同位素质量: 329.19034062
• SMILES: c12c(noc1CCN(C2)C1CCN(CC1)CC)c1c(F)cccc1
• Canonical SMILES: CCN1CCC(CC1)N1CCc2c(C1)c(no2)c1ccccc1F
• InChI: InChI=1S/C19H24FN3O/c1-2-22-10-7-14(8-11-22)23-12-9-18-16(13-23)19(21-24-18)15-5-3-4-6-17(15)20/h3-6,14H,2,7-13H2,1H3
• InChIKey: GOIOFVRXVBCHFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-[3-(2-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]piperidine
• IUPAC传统名: 1-ethyl-4-[3-(2-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]piperidine
• 别名: 5-(1-ethyl-4-piperidinyl)-3-(2-fluorophenyl)-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: 0
• LogD (pH = 5.5): -1.7995248
• LogD (pH = 7.4): 0.6096025
• Log P: 2.569768
• 摩尔折射率: 94.5205 cm^3
• 极化性: 36.848026 Å^3
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.56
• LOG S: -2.15
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 2