N-[(1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)methyl]-5-methyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 394926
• 分子式: C21H24FN5O2
• 平均质量: 397.4459632
• 单一同位素质量: 397.19140325
• SMILES: c1(noc(c1)C)C(=O)NCC1CN(Cc2c(n[nH]c2)c2ccc(cc2)F)CCC1
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CN1CCCC(C1)CNC(=O)c1noc(c1)C
• InChI: InChI=1S/C21H24FN5O2/c1-14-9-19(26-29-14)21(28)23-10-15-3-2-8-27(12-15)13-17-11-24-25-20(17)16-4-6-18(22)7-5-16/h4-7,9,11,15H,2-3,8,10,12-13H2,1H3,(H,23,28)(H,24,25)
• InChIKey: KASJSDXYFNCFPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)methyl]-5-methyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)methyl]-5-methyl-1,2-oxazole-3-carboxamide
• 别名: N-[(1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)methyl]-5-methylisoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.427202
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.18692419
• LogD (pH = 7.4): 1.554484
• Log P: 2.7309175
• 摩尔折射率: 109.7037 cm^3
• 极化性: 41.617107 Å^3
• 极化表面积: 87.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.38
• LOG S: -3.27
• 极化表面积: 87.05 Å^2
• 可自由旋转的化学键: 6