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

• ChemBase编号: 464205
• 分子式: C20H24FN5O
• 平均质量: 369.4358632
• 单一同位素质量: 369.19648863
• SMILES: c1(c(n(nc1C)c1ccc(cc1)F)C)CN1C(c2nc(no2)C)CCCC1
• Canonical SMILES: Fc1ccc(cc1)n1nc(c(c1C)CN1CCCCC1c1onc(n1)C)C
• InChI: InChI=1S/C20H24FN5O/c1-13-18(14(2)26(23-13)17-9-7-16(21)8-10-17)12-25-11-5-4-6-19(25)20-22-15(3)24-27-20/h7-10,19H,4-6,11-12H2,1-3H3
• InChIKey: NNXUQSQALHBDRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}-2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine
• IUPAC传统名: 1-{[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl}-2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine
• 别名: 1-{[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}-2-(3-methyl-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): 2.2087982
• LogD (pH = 7.4): 3.4852433
• Log P: 3.5983949
• 摩尔折射率: 103.9874 cm^3
• 极化性: 38.899456 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: 2.84
• LOG S: -3.31
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 4