2-(2-{1-[4-(trifluoromethyl)benzoyl]piperidin-3-yl}-1H-imidazol-1-yl)acetamide

• ChemBase编号: 714214
• 分子式: C18H19F3N4O2
• 平均质量: 380.3642696
• 单一同位素质量: 380.14601053
• SMILES: c1(n(CC(=O)N)ccn1)C1CN(C(=O)c2ccc(C(F)(F)F)cc2)CCC1
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCCN(C1)C(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C18H19F3N4O2/c19-18(20,21)14-5-3-12(4-6-14)17(27)25-8-1-2-13(10-25)16-23-7-9-24(16)11-15(22)26/h3-7,9,13H,1-2,8,10-11H2,(H2,22,26)
• InChIKey: BHJXIASJUQAJIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{1-[4-(trifluoromethyl)benzoyl]piperidin-3-yl}-1H-imidazol-1-yl)acetamide
• IUPAC传统名: 2-(2-{1-[4-(trifluoromethyl)benzoyl]piperidin-3-yl}imidazol-1-yl)acetamide
• 别名: 2-(2-{1-[4-(trifluoromethyl)benzoyl]piperidin-3-yl}-1H-imidazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.44522
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8445271
• LogD (pH = 7.4): 1.4493814
• Log P: 1.4740078
• 摩尔折射率: 92.7447 cm^3
• 极化性: 34.12485 Å^3
• 极化表面积: 81.22 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: 0.28
• LOG S: -3.52
• 极化表面积: 81.22 Å^2
• 可自由旋转的化学键: 5