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

• ChemBase编号: 325474
• 分子式: C25H27FN4O2
• 平均质量: 434.5058832
• 单一同位素质量: 434.21180434
• SMILES: c1(n(ncc1)C1CCN(C(=O)CCCc2ccccc2)CC1)NC(=O)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C(=O)Nc1ccnn1C1CCN(CC1)C(=O)CCCc1ccccc1
• InChI: InChI=1S/C25H27FN4O2/c26-21-10-5-9-20(18-21)25(32)28-23-12-15-27-30(23)22-13-16-29(17-14-22)24(31)11-4-8-19-6-2-1-3-7-19/h1-3,5-7,9-10,12,15,18,22H,4,8,11,13-14,16-17H2,(H,28,32)
• InChIKey: CAFIZJHSDZCNQK-UHFFFAOYSA-N

名称和登记号

名称

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

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): 3.7020907
• LogD (pH = 7.4): 3.7021594
• Log P: 3.7021613
• 摩尔折射率: 133.6108 cm^3
• 极化性: 46.054043 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.47
• LOG S: -6.89
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 7