N-[1-(1-{2-[3-(trifluoromethyl)phenyl]acetyl}piperidin-4-yl)-1H-pyrazol-5-yl]acetamide

• ChemBase编号: 328509
• 分子式: C19H21F3N4O2
• 平均质量: 394.3908496
• 单一同位素质量: 394.16166059
• SMILES: c1(n(ncc1)C1CCN(C(=O)Cc2cc(C(F)(F)F)ccc2)CC1)NC(=O)C
• Canonical SMILES: CC(=O)Nc1ccnn1C1CCN(CC1)C(=O)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H21F3N4O2/c1-13(27)24-17-5-8-23-26(17)16-6-9-25(10-7-16)18(28)12-14-3-2-4-15(11-14)19(20,21)22/h2-5,8,11,16H,6-7,9-10,12H2,1H3,(H,24,27)
• InChIKey: YOSYVVWBMBUALQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.613112
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6939209
• LogD (pH = 7.4): 1.6939948
• Log P: 1.6939961
• 摩尔折射率: 109.4956 cm^3
• 极化性: 36.12583 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: 2.96
• LOG S: -5.64
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4