3-fluoro-N-{1-[1-(2-hydroxyacetyl)piperidin-4-yl]-1H-pyrazol-5-yl}benzamide

• ChemBase编号: 559645
• 分子式: C17H19FN4O3
• 平均质量: 346.3561632
• 单一同位素质量: 346.14411871
• SMILES: c1(n(ncc1)C1CCN(C(=O)CO)CC1)NC(=O)c1cc(F)ccc1
• Canonical SMILES: OCC(=O)N1CCC(CC1)n1nccc1NC(=O)c1cccc(c1)F
• InChI: InChI=1S/C17H19FN4O3/c18-13-3-1-2-12(10-13)17(25)20-15-4-7-19-22(15)14-5-8-21(9-6-14)16(24)11-23/h1-4,7,10,14,23H,5-6,8-9,11H2,(H,20,25)
• InChIKey: LHOLVJUKYZOERJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-N-{1-[1-(2-hydroxyacetyl)piperidin-4-yl]-1H-pyrazol-5-yl}benzamide
• IUPAC传统名: 3-fluoro-N-{2-[1-(2-hydroxyacetyl)piperidin-4-yl]pyrazol-3-yl}benzamide
• 别名: 3-fluoro-N-[1-(1-glycoloylpiperidin-4-yl)-1H-pyrazol-5-yl]benzamide

理论计算性质

JChem

• Acid pKa: 12.965869
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.16136572
• LogD (pH = 7.4): 0.16143402
• Log P: 0.16143604
• 摩尔折射率: 101.3891 cm^3
• 极化性: 33.502808 Å^3
• 极化表面积: 87.46 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: 4
• 质子供体: 2
• Log P: 0.7
• LOG S: -2.32
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 4