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

• ChemBase编号: 601884
• 分子式: C19H22FN5O
• 平均质量: 355.4092832
• 单一同位素质量: 355.18083857
• SMILES: n1c(noc1C(C)C)N1CCC(c2c(c3cc(F)ccc3)cn[nH]2)CC1
• Canonical SMILES: Fc1cccc(c1)c1cn[nH]c1C1CCN(CC1)c1noc(n1)C(C)C
• InChI: InChI=1S/C19H22FN5O/c1-12(2)18-22-19(24-26-18)25-8-6-13(7-9-25)17-16(11-21-23-17)14-4-3-5-15(20)10-14/h3-5,10-13H,6-9H2,1-2H3,(H,21,23)
• InChIKey: LFHGNOKMFWHBEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]-1-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]piperidine
• IUPAC传统名: 4-[4-(3-fluorophenyl)-2H-pyrazol-3-yl]-1-(5-isopropyl-1,2,4-oxadiazol-3-yl)piperidine
• 别名: 4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]-1-(5-isopropyl-1,2,4-oxadiazol-3-yl)piperidine

理论计算性质

JChem

• Acid pKa: 14.348417
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.011863
• LogD (pH = 7.4): 4.012034
• Log P: 4.0120363
• 摩尔折射率: 100.4709 cm^3
• 极化性: 37.425312 Å^3
• 极化表面积: 70.84 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: 1
• Log P: 2.82
• LOG S: -4.19
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 4