1-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)-5-fluorophenyl]methyl}-3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidine

• ChemBase编号: 430288
• 分子式: C20H24FN5O
• 平均质量: 369.4358632
• 单一同位素质量: 369.19648863
• SMILES: n1(nc(cc1C)C)c1c(CN2CC(c3nc(on3)C)CCC2)cc(cc1)F
• Canonical SMILES: Fc1ccc(c(c1)CN1CCCC(C1)c1noc(n1)C)n1nc(cc1C)C
• InChI: InChI=1S/C20H24FN5O/c1-13-9-14(2)26(23-13)19-7-6-18(21)10-17(19)12-25-8-4-5-16(11-25)20-22-15(3)27-24-20/h6-7,9-10,16H,4-5,8,11-12H2,1-3H3
• InChIKey: IGDJMDZYWTZCRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)-5-fluorophenyl]methyl}-3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidine
• IUPAC传统名: 1-{[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl}-3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidine
• 别名: 1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-5-fluorobenzyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9695177
• LogD (pH = 7.4): 2.720547
• Log P: 3.308132
• 摩尔折射率: 104.2434 cm^3
• 极化性: 38.824146 Å^3
• 极化表面积: 59.98 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: 2.77
• LOG S: -3.25
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 4