1-(2-{3-[3-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl}ethyl)piperidin-2-one

• ChemBase编号: 322553
• 分子式: C19H22FN3O3
• 平均质量: 359.3946832
• 单一同位素质量: 359.1645198
• SMILES: c1(nc(on1)CCN1C(=O)CCCC1)C1(c2ccc(cc2)F)COCC1
• Canonical SMILES: Fc1ccc(cc1)C1(COCC1)c1noc(n1)CCN1CCCCC1=O
• InChI: InChI=1S/C19H22FN3O3/c20-15-6-4-14(5-7-15)19(9-12-25-13-19)18-21-16(26-22-18)8-11-23-10-2-1-3-17(23)24/h4-7H,1-3,8-13H2
• InChIKey: QAMCVDDYYSIDQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{3-[3-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl}ethyl)piperidin-2-one
• IUPAC传统名: 1-(2-{3-[3-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl}ethyl)piperidin-2-one
• 别名: 1-(2-{3-[3-(4-fluorophenyl)tetrahydrofuran-3-yl]-1,2,4-oxadiazol-5-yl}ethyl)piperidin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4331346
• LogD (pH = 7.4): 2.4331348
• Log P: 2.4331348
• 摩尔折射率: 104.9376 cm^3
• 极化性: 35.390682 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.72
• LOG S: -3.29
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5