2-(1H-1,2,4-triazol-1-yl)-1-{3-[4-(trifluoromethyl)benzoyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 546957
• 分子式: C17H17F3N4O2
• 平均质量: 366.3376896
• 单一同位素质量: 366.13036046
• SMILES: N1(C(=O)Cn2ncnc2)CC(C(=O)c2ccc(C(F)(F)F)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccc(cc1)C(F)(F)F)Cn1cncn1
• InChI: InChI=1S/C17H17F3N4O2/c18-17(19,20)14-5-3-12(4-6-14)16(26)13-2-1-7-23(8-13)15(25)9-24-11-21-10-22-24/h3-6,10-11,13H,1-2,7-9H2
• InChIKey: LFVFLSPHAXHMRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-1,2,4-triazol-1-yl)-1-{3-[4-(trifluoromethyl)benzoyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(1,2,4-triazol-1-yl)-1-{3-[4-(trifluoromethyl)benzoyl]piperidin-1-yl}ethanone
• 别名: [1-(1H-1,2,4-triazol-1-ylacetyl)-3-piperidinyl][4-(trifluoromethyl)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 16.35412
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6938801
• LogD (pH = 7.4): 1.6940821
• Log P: 1.6940846
• 摩尔折射率: 99.8544 cm^3
• 极化性: 32.329018 Å^3
• 极化表面积: 68.09 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: 5
• 质子供体: 0
• Log P: 2.55
• LOG S: -2.99
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 4