N-(1-{4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-3-methyl-1-oxobutan-2-yl)acetamide

• ChemBase编号: 698982
• 分子式: C21H27FN4O2
• 平均质量: 386.4630832
• 单一同位素质量: 386.21180434
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)C(NC(=O)C)C(C)C)CC1)c1cc(F)ccc1
• Canonical SMILES: CC(=O)NC(C(=O)N1CCC(CC1)c1[nH]ncc1c1cccc(c1)F)C(C)C
• InChI: InChI=1S/C21H27FN4O2/c1-13(2)19(24-14(3)27)21(28)26-9-7-15(8-10-26)20-18(12-23-25-20)16-5-4-6-17(22)11-16/h4-6,11-13,15,19H,7-10H2,1-3H3,(H,23,25)(H,24,27)
• InChIKey: HEEVXXSQDJZJPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-3-methyl-1-oxobutan-2-yl)acetamide
• IUPAC传统名: N-(1-{4-[4-(3-fluorophenyl)-2H-pyrazol-3-yl]piperidin-1-yl}-3-methyl-1-oxobutan-2-yl)acetamide
• 别名: N-[1-({4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}carbonyl)-2-methylpropyl]acetamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 12.74058
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9753221
• LogD (pH = 7.4): 1.9753853
• Log P: 1.9753879
• 摩尔折射率: 106.3324 cm^3
• 极化性: 41.525482 Å^3
• 极化表面积: 78.09 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: 3
• 质子供体: 2
• Log P: 2.84
• LOG S: -4.44
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5