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

• ChemBase编号: 522379
• 分子式: C23H22F4N4O
• 平均质量: 446.4405928
• 单一同位素质量: 446.17297422
• SMILES: c1(n(ncc1)C1CCN(CC1)Cc1ccc(C(F)(F)F)cc1)NC(=O)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C(=O)Nc1ccnn1C1CCN(CC1)Cc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C23H22F4N4O/c24-19-3-1-2-17(14-19)22(32)29-21-8-11-28-31(21)20-9-12-30(13-10-20)15-16-4-6-18(7-5-16)23(25,26)27/h1-8,11,14,20H,9-10,12-13,15H2,(H,29,32)
• InChIKey: UVGXPAJUPHTJPF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.071181
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5373279
• LogD (pH = 7.4): 3.298977
• Log P: 4.354111
• 摩尔折射率: 126.002 cm^3
• 极化性: 41.842487 Å^3
• 极化表面积: 50.16 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: 4
• 质子供体: 1
• Log P: 4.07
• LOG S: -6.78
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5