4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-1-(oxane-2-carbonyl)piperidine

• ChemBase编号: 472762
• 分子式: C19H22FN3O3
• 平均质量: 359.3946832
• 单一同位素质量: 359.1645198
• SMILES: o1c(nnc1C1CCN(C(=O)C2OCCCC2)CC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1nnc(o1)C1CCN(CC1)C(=O)C1CCCCO1
• InChI: InChI=1S/C19H22FN3O3/c20-15-6-4-13(5-7-15)17-21-22-18(26-17)14-8-10-23(11-9-14)19(24)16-3-1-2-12-25-16/h4-7,14,16H,1-3,8-12H2
• InChIKey: KPTZRSRDEQRXGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-1-(oxane-2-carbonyl)piperidine
• IUPAC传统名: 4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-1-(oxane-2-carbonyl)piperidine
• 别名: 4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-1-(tetrahydro-2H-pyran-2-ylcarbonyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8469435
• LogD (pH = 7.4): 1.8469435
• Log P: 1.8469435
• 摩尔折射率: 105.0805 cm^3
• 极化性: 36.12785 Å^3
• 极化表面积: 68.46 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: 5
• 质子供体: 0
• Log P: 1.03
• LOG S: -2.7
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 3