2-methoxy-2-phenyl-N-{1-[1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]-1H-pyrazol-5-yl}acetamide

• ChemBase编号: 405973
• 分子式: C21H25F3N4O3
• 平均质量: 438.4434096
• 单一同位素质量: 438.18787534
• SMILES: c1(n(ncc1)C1CCN(C(=O)CCC(F)(F)F)CC1)NC(=O)C(c1ccccc1)OC
• Canonical SMILES: COC(c1ccccc1)C(=O)Nc1ccnn1C1CCN(CC1)C(=O)CCC(F)(F)F
• InChI: InChI=1S/C21H25F3N4O3/c1-31-19(15-5-3-2-4-6-15)20(30)26-17-8-12-25-28(17)16-9-13-27(14-10-16)18(29)7-11-21(22,23)24/h2-6,8,12,16,19H,7,9-11,13-14H2,1H3,(H,26,30)
• InChIKey: QZZUJSWAJUSWOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-2-phenyl-N-{1-[1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]-1H-pyrazol-5-yl}acetamide
• IUPAC传统名: 2-methoxy-2-phenyl-N-{2-[1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]pyrazol-3-yl}acetamide
• 别名: 2-methoxy-2-phenyl-N-{1-[1-(4,4,4-trifluorobutanoyl)-4-piperidinyl]-1H-pyrazol-5-yl}acetamide

理论计算性质

JChem

• Acid pKa: 12.7076845
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0793118
• LogD (pH = 7.4): 2.0793788
• Log P: 2.0793817
• 摩尔折射率: 119.6225 cm^3
• 极化性: 40.52867 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.16
• LOG S: -5.54
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6