3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-{3-[4-(trifluoromethyl)benzoyl]piperidin-1-yl}propan-1-one

• ChemBase编号: 864180
• 分子式: C21H24F3N3O2
• 平均质量: 407.4293696
• 单一同位素质量: 407.18206168
• SMILES: c1(c([nH]nc1C)C)CCC(=O)N1CC(C(=O)c2ccc(C(F)(F)F)cc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)CCc1c(C)n[nH]c1C)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C21H24F3N3O2/c1-13-18(14(2)26-25-13)9-10-19(28)27-11-3-4-16(12-27)20(29)15-5-7-17(8-6-15)21(22,23)24/h5-8,16H,3-4,9-12H2,1-2H3,(H,25,26)
• InChIKey: WXIKYZUZHSCCGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-{3-[4-(trifluoromethyl)benzoyl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-{3-[4-(trifluoromethyl)benzoyl]piperidin-1-yl}propan-1-one
• 别名: {1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-3-piperidinyl}[4-(trifluoromethyl)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 15.165375
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1887667
• LogD (pH = 7.4): 3.19215
• Log P: 3.1921935
• 摩尔折射率: 105.0295 cm^3
• 极化性: 38.441753 Å^3
• 极化表面积: 66.06 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: 3
• 质子供体: 1
• Log P: 2.74
• LOG S: -5.81
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 5