1-{[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}-3-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidine

• ChemBase编号: 315532
• 分子式: C20H24FN5O
• 平均质量: 369.4358632
• 单一同位素质量: 369.19648863
• SMILES: n1c(onc1C(C)C)C1CN(Cc2c(n3nccc3)ccc(c2)F)CCC1
• Canonical SMILES: Fc1ccc(c(c1)CN1CCCC(C1)c1onc(n1)C(C)C)n1cccn1
• InChI: InChI=1S/C20H24FN5O/c1-14(2)19-23-20(27-24-19)15-5-3-9-25(12-15)13-16-11-17(21)6-7-18(16)26-10-4-8-22-26/h4,6-8,10-11,14-15H,3,5,9,12-13H2,1-2H3
• InChIKey: MFLMHXLYDIPBIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}-3-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidine
• IUPAC传统名: 1-{[5-fluoro-2-(pyrazol-1-yl)phenyl]methyl}-3-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidine
• 别名: 1-[5-fluoro-2-(1H-pyrazol-1-yl)benzyl]-3-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3865932
• LogD (pH = 7.4): 3.178012
• Log P: 4.1365104
• 摩尔折射率: 103.7036 cm^3
• 极化性: 38.979313 Å^3
• 极化表面积: 59.98 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: 2.72
• LOG S: -3.21
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 5