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

• ChemBase编号: 337574
• 分子式: C24H25FN4O3
• 平均质量: 436.4787032
• 单一同位素质量: 436.1910689
• SMILES: c1(n(ncc1)C1CCN(C(=O)COc2ccc(cc2)C)CC1)NC(=O)c1cc(F)ccc1
• Canonical SMILES: Cc1ccc(cc1)OCC(=O)N1CCC(CC1)n1nccc1NC(=O)c1cccc(c1)F
• InChI: InChI=1S/C24H25FN4O3/c1-17-5-7-21(8-6-17)32-16-23(30)28-13-10-20(11-14-28)29-22(9-12-26-29)27-24(31)18-3-2-4-19(25)15-18/h2-9,12,15,20H,10-11,13-14,16H2,1H3,(H,27,31)
• InChIKey: CNZAQECDESBEDR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.071037
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0089388
• LogD (pH = 7.4): 3.0090072
• Log P: 3.0090091
• 摩尔折射率: 130.6902 cm^3
• 极化性: 44.839634 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.68
• LOG S: -6.05
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6