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

• ChemBase编号: 793103
• 分子式: C20H26FN3O2
• 平均质量: 359.4377432
• 单一同位素质量: 359.20090531
• SMILES: n1c(C2(c3ccc(cc3)F)COCC2)noc1C1CCN(CC1)C(C)C
• Canonical SMILES: Fc1ccc(cc1)C1(COCC1)c1noc(n1)C1CCN(CC1)C(C)C
• InChI: InChI=1S/C20H26FN3O2/c1-14(2)24-10-7-15(8-11-24)18-22-19(23-26-18)20(9-12-25-13-20)16-3-5-17(21)6-4-16/h3-6,14-15H,7-13H2,1-2H3
• InChIKey: XAGDRHKREMCBSN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6376807
• LogD (pH = 7.4): 2.4045691
• Log P: 3.6220884
• 摩尔折射率: 109.9354 cm^3
• 极化性: 37.40507 Å^3
• 极化表面积: 51.39 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: 5
• 质子供体: 0
• Log P: 2.93
• LOG S: -3.31
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 4