N-(2-{[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}propyl)-2-(2-oxopiperidin-1-yl)acetamide

• ChemBase编号: 473845
• 分子式: C16H23F3N4O2
• 平均质量: 360.3746296
• 单一同位素质量: 360.17731066
• SMILES: c1(n(nc(c1)C)CC(CNC(=O)CN1C(=O)CCCC1)C)C(F)(F)F
• Canonical SMILES: CC(Cn1nc(cc1C(F)(F)F)C)CNC(=O)CN1CCCCC1=O
• InChI: InChI=1S/C16H23F3N4O2/c1-11(9-23-13(16(17,18)19)7-12(2)21-23)8-20-14(24)10-22-6-4-3-5-15(22)25/h7,11H,3-6,8-10H2,1-2H3,(H,20,24)
• InChIKey: OFYJQLJAJTZYSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}propyl)-2-(2-oxopiperidin-1-yl)acetamide
• IUPAC传统名: N-(2-{[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl}propyl)-2-(2-oxopiperidin-1-yl)acetamide
• 别名: N-{2-methyl-3-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]propyl}-2-(2-oxopiperidin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.812307
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6810834
• LogD (pH = 7.4): 0.6814316
• Log P: 0.6814362
• 摩尔折射率: 97.276 cm^3
• 极化性: 32.089928 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.29
• LOG S: -2.93
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 7