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

• ChemBase编号: 770065
• 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)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1noc2c1CN(CC2)C(=O)CN1CCCCC1
• InChI: InChI=1S/C19H22FN3O2/c20-15-6-4-5-14(11-15)19-16-12-23(10-7-17(16)25-21-19)18(24)13-22-8-2-1-3-9-22/h4-6,11H,1-3,7-10,12-13H2
• InChIKey: URMIETBATKYJNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3-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-(3-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-(piperidin-1-yl)ethanone
• 别名: 3-(3-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): 0.009153851
• LogD (pH = 7.4): 1.7035215
• Log P: 2.1549127
• 摩尔折射率: 94.163 cm^3
• 极化性: 36.606552 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: -2.55
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3