N-{[1-(1-ethyl-1H-pyrazole-3-carbonyl)piperidin-3-yl]methyl}-4-fluorobenzamide

• ChemBase编号: 612832
• 分子式: C19H23FN4O2
• 平均质量: 358.4099232
• 单一同位素质量: 358.18050422
• SMILES: c1(nn(cc1)CC)C(=O)N1CC(CNC(=O)c2ccc(cc2)F)CCC1
• Canonical SMILES: CCn1ccc(n1)C(=O)N1CCCC(C1)CNC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C19H23FN4O2/c1-2-24-11-9-17(22-24)19(26)23-10-3-4-14(13-23)12-21-18(25)15-5-7-16(20)8-6-15/h5-9,11,14H,2-4,10,12-13H2,1H3,(H,21,25)
• InChIKey: SIUHHNXOSHRXEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(1-ethyl-1H-pyrazole-3-carbonyl)piperidin-3-yl]methyl}-4-fluorobenzamide
• IUPAC传统名: N-{[1-(1-ethylpyrazole-3-carbonyl)piperidin-3-yl]methyl}-4-fluorobenzamide
• 别名: N-({1-[(1-ethyl-1H-pyrazol-3-yl)carbonyl]piperidin-3-yl}methyl)-4-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 14.7629
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9708133
• LogD (pH = 7.4): 1.9708148
• Log P: 1.9708148
• 摩尔折射率: 108.6415 cm^3
• 极化性: 36.04462 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: 3
• 质子供体: 1
• Log P: 0.81
• LOG S: -2.5
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5