1-[1-(4-fluorophenyl)cyclopropanecarbonyl]-2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidine

• ChemBase编号: 396308
• 分子式: C20H24FN3O2
• 平均质量: 357.4218632
• 单一同位素质量: 357.18525524
• SMILES: C1(C(=O)N2C(c3nc(no3)C(C)C)CCCC2)(CC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1(CC1)C(=O)N1CCCCC1c1onc(n1)C(C)C
• InChI: InChI=1S/C20H24FN3O2/c1-13(2)17-22-18(26-23-17)16-5-3-4-12-24(16)19(25)20(10-11-20)14-6-8-15(21)9-7-14/h6-9,13,16H,3-5,10-12H2,1-2H3
• InChIKey: DUFIYBVMCPOSGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(4-fluorophenyl)cyclopropanecarbonyl]-2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidine
• IUPAC传统名: 1-[1-(4-fluorophenyl)cyclopropanecarbonyl]-2-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidine
• 别名: 1-{[1-(4-fluorophenyl)cyclopropyl]carbonyl}-2-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.481965
• LogD (pH = 7.4): 4.4819655
• Log P: 4.4819655
• 摩尔折射率: 96.7397 cm^3
• 极化性: 36.49415 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.82
• LOG S: -4.21
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4