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

• ChemBase编号: 369459
• 分子式: C24H25FN4O2
• 平均质量: 420.4793032
• 单一同位素质量: 420.19615428
• SMILES: c1(n(ncc1)C1CCN(C(=O)Cc2cc(ccc2)C)CC1)NC(=O)c1cc(F)ccc1
• Canonical SMILES: Cc1cccc(c1)CC(=O)N1CCC(CC1)n1nccc1NC(=O)c1cccc(c1)F
• InChI: InChI=1S/C24H25FN4O2/c1-17-4-2-5-18(14-17)15-23(30)28-12-9-21(10-13-28)29-22(8-11-26-29)27-24(31)19-6-3-7-20(25)16-19/h2-8,11,14,16,21H,9-10,12-13,15H2,1H3,(H,27,31)
• InChIKey: WURZXSHMUGCFGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-N-(1-{1-[2-(3-methylphenyl)acetyl]piperidin-4-yl}-1H-pyrazol-5-yl)benzamide
• IUPAC传统名: 3-fluoro-N-(2-{1-[2-(3-methylphenyl)acetyl]piperidin-4-yl}pyrazol-3-yl)benzamide
• 别名: 3-fluoro-N-(1-{1-[(3-methylphenyl)acetyl]-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): 3.326375
• LogD (pH = 7.4): 3.3264434
• Log P: 3.3264453
• 摩尔折射率: 129.45 cm^3
• 极化性: 44.13884 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: 4
• 质子供体: 1
• Log P: 4.23
• LOG S: -6.7
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5