N-{1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-1H-pyrazol-5-yl}-3-fluorobenzamide

• ChemBase编号: 558266
• 分子式: C21H27FN4O2
• 平均质量: 386.4630832
• 单一同位素质量: 386.21180434
• SMILES: c1(n(ncc1)C1CCN(C(=O)CC(C)(C)C)CC1)NC(=O)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C(=O)Nc1ccnn1C1CCN(CC1)C(=O)CC(C)(C)C
• InChI: InChI=1S/C21H27FN4O2/c1-21(2,3)14-19(27)25-11-8-17(9-12-25)26-18(7-10-23-26)24-20(28)15-5-4-6-16(22)13-15/h4-7,10,13,17H,8-9,11-12,14H2,1-3H3,(H,24,28)
• InChIKey: SBETXSXXOYQXPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-1H-pyrazol-5-yl}-3-fluorobenzamide
• IUPAC传统名: N-{2-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]pyrazol-3-yl}-3-fluorobenzamide
• 别名: N-{1-[1-(3,3-dimethylbutanoyl)-4-piperidinyl]-1H-pyrazol-5-yl}-3-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 13.07117
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.710784
• LogD (pH = 7.4): 2.710853
• Log P: 2.7108548
• 摩尔折射率: 117.9385 cm^3
• 极化性: 40.16596 Å^3
• 极化表面积: 67.23 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: 4
• 质子供体: 1
• Log P: 1.85
• LOG S: -6.12
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5