2-(3-methyl-1H-pyrazol-1-yl)-1-{3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 578723
• 分子式: C19H20F3N3O2
• 平均质量: 379.3762096
• 单一同位素质量: 379.15076156
• SMILES: n1(nc(cc1)C)CC(=O)N1CC(C(=O)c2cc(C(F)(F)F)ccc2)CCC1
• Canonical SMILES: Cc1ccn(n1)CC(=O)N1CCCC(C1)C(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H20F3N3O2/c1-13-7-9-25(23-13)12-17(26)24-8-3-5-15(11-24)18(27)14-4-2-6-16(10-14)19(20,21)22/h2,4,6-7,9-10,15H,3,5,8,11-12H2,1H3
• InChIKey: GVSNBMWCIJUMEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methyl-1H-pyrazol-1-yl)-1-{3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(3-methylpyrazol-1-yl)-1-{3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}ethanone
• 别名: {1-[(3-methyl-1H-pyrazol-1-yl)acetyl]-3-piperidinyl}[3-(trifluoromethyl)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 16.258146
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5110888
• LogD (pH = 7.4): 2.5119634
• Log P: 2.5119746
• 摩尔折射率: 105.2718 cm^3
• 极化性: 34.877014 Å^3
• 极化表面积: 55.2 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: 0
• Log P: 3.33
• LOG S: -4.6
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 4