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

• ChemBase编号: 776627
• 分子式: C18H23FN4O2
• 平均质量: 346.3992232
• 单一同位素质量: 346.18050422
• SMILES: c1(n(ncc1)C1CCN(CC1)CC(O)C)NC(=O)c1cc(F)ccc1
• Canonical SMILES: CC(CN1CCC(CC1)n1nccc1NC(=O)c1cccc(c1)F)O
• InChI: InChI=1S/C18H23FN4O2/c1-13(24)12-22-9-6-16(7-10-22)23-17(5-8-20-23)21-18(25)14-3-2-4-15(19)11-14/h2-5,8,11,13,16,24H,6-7,9-10,12H2,1H3,(H,21,25)
• InChIKey: DEDQNOXDEYEHDF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.068568
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6475567
• LogD (pH = 7.4): 0.0046521747
• Log P: 1.4782628
• 摩尔折射率: 106.1268 cm^3
• 极化性: 35.50683 Å^3
• 极化表面积: 70.39 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: 2
• Log P: 2.17
• LOG S: -3.58
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 5