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

• ChemBase编号: 408449
• 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)c2cc(C(F)(F)F)ccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1cccc(c1)C(F)(F)F)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C21H24F3N3O2/c1-13-18(14(2)26-25-13)8-9-19(28)27-10-4-6-16(12-27)20(29)15-5-3-7-17(11-15)21(22,23)24/h3,5,7,11,16H,4,6,8-10,12H2,1-2H3,(H,25,26)
• InChIKey: KLWQRJASOUSFMG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.158487
• 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: 38.4419 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