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

• ChemBase编号: 484902
• 分子式: C20H25FN4O3
• 平均质量: 388.4359032
• 单一同位素质量: 388.1910689
• SMILES: c1(n(ncc1)C1CCN(C(=O)C(OC)(C)C)CC1)NC(=O)c1cc(F)ccc1
• Canonical SMILES: COC(C(=O)N1CCC(CC1)n1nccc1NC(=O)c1cccc(c1)F)(C)C
• InChI: InChI=1S/C20H25FN4O3/c1-20(2,28-3)19(27)24-11-8-16(9-12-24)25-17(7-10-22-25)23-18(26)14-5-4-6-15(21)13-14/h4-7,10,13,16H,8-9,11-12H2,1-3H3,(H,23,26)
• InChIKey: SVMNQCGTBLZJTF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.07117
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8060223
• LogD (pH = 7.4): 1.806091
• Log P: 1.8060926
• 摩尔折射率: 115.3475 cm^3
• 极化性: 39.057438 Å^3
• 极化表面积: 76.46 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: 2.03
• LOG S: -3.77
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5