2,2-dimethyl-N-[1-(1-{[2-(trifluoromethyl)phenyl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]propanamide

• ChemBase编号: 342093
• 分子式: C21H27F3N4O
• 平均质量: 408.4604896
• 单一同位素质量: 408.21369616
• SMILES: c1(n(ncc1)C1CCN(Cc2c(C(F)(F)F)cccc2)CC1)NC(=O)C(C)(C)C
• Canonical SMILES: O=C(C(C)(C)C)Nc1ccnn1C1CCN(CC1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C21H27F3N4O/c1-20(2,3)19(29)26-18-8-11-25-28(18)16-9-12-27(13-10-16)14-15-6-4-5-7-17(15)21(22,23)24/h4-8,11,16H,9-10,12-14H2,1-3H3,(H,26,29)
• InChIKey: XMXWECDBYNCRRE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.378452
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.871377
• LogD (pH = 7.4): 3.604162
• Log P: 4.156771
• 摩尔折射率: 118.8175 cm^3
• 极化性: 39.913933 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: 3.65
• LOG S: -5.71
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5