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

• ChemBase编号: 681567
• 分子式: C19H22FN3O2
• 平均质量: 343.3952832
• 单一同位素质量: 343.16960518
• SMILES: c12c(noc2CCN(C1)C(=O)CN1CCCCC1)c1c(F)cccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(no2)c1ccccc1F)CN1CCCCC1
• InChI: InChI=1S/C19H22FN3O2/c20-16-7-3-2-6-14(16)19-15-12-23(11-8-17(15)25-21-19)18(24)13-22-9-4-1-5-10-22/h2-3,6-7H,1,4-5,8-13H2
• InChIKey: JINKYUCXMVDQOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-(piperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-[3-(2-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-(piperidin-1-yl)ethanone
• 别名: 3-(2-fluorophenyl)-5-(1-piperidinylacetyl)-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): 0.011847007
• LogD (pH = 7.4): 1.7053515
• Log P: 2.1549127
• 摩尔折射率: 94.163 cm^3
• 极化性: 36.612343 Å^3
• 极化表面积: 49.58 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: 2.68
• LOG S: -2.42
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3