1-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-3-[3-(trifluoromethyl)benzoyl]piperidine

• ChemBase编号: 365259
• 分子式: C20H20F3N3O2
• 平均质量: 391.3869096
• 单一同位素质量: 391.15076156
• SMILES: c1(C(=O)N2CC(C(=O)c3cc(C(F)(F)F)ccc3)CCC2)cc(n[nH]1)C1CC1
• Canonical SMILES: O=C(c1cccc(c1)C(F)(F)F)C1CCCN(C1)C(=O)c1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C20H20F3N3O2/c21-20(22,23)15-5-1-3-13(9-15)18(27)14-4-2-8-26(11-14)19(28)17-10-16(24-25-17)12-6-7-12/h1,3,5,9-10,12,14H,2,4,6-8,11H2,(H,24,25)
• InChIKey: CWTPTOLZBHQODV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-3-[3-(trifluoromethyl)benzoyl]piperidine
• IUPAC传统名: 1-(5-cyclopropyl-2H-pyrazole-3-carbonyl)-3-[3-(trifluoromethyl)benzoyl]piperidine
• 别名: {1-[(3-cyclopropyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinyl}[3-(trifluoromethyl)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 9.68691
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2675781
• LogD (pH = 7.4): 3.2655118
• Log P: 3.2676954
• 摩尔折射率: 98.5041 cm^3
• 极化性: 35.798847 Å^3
• 极化表面积: 66.06 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: 3
• 质子供体: 1
• Log P: 3.42
• LOG S: -6.27
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 4