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

• ChemBase编号: 834532
• 分子式: C19H21F3N4O2
• 平均质量: 394.3908496
• 单一同位素质量: 394.16166059
• SMILES: n1(nc(nc1C)C)CC(=O)N1CC(C(=O)c2ccc(C(F)(F)F)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccc(cc1)C(F)(F)F)Cn1nc(nc1C)C
• InChI: InChI=1S/C19H21F3N4O2/c1-12-23-13(2)26(24-12)11-17(27)25-9-3-4-15(10-25)18(28)14-5-7-16(8-6-14)19(20,21)22/h5-8,15H,3-4,9-11H2,1-2H3
• InChIKey: NFDWBEWTIZCRDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1H-1,2,4-triazol-1-yl)-1-{3-[4-(trifluoromethyl)benzoyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(dimethyl-1,2,4-triazol-1-yl)-1-{3-[4-(trifluoromethyl)benzoyl]piperidin-1-yl}ethanone
• 别名: {1-[(3,5-dimethyl-1H-1,2,4-triazol-1-yl)acetyl]-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): 2.3095186
• LogD (pH = 7.4): 2.3103104
• Log P: 2.3103204
• 摩尔折射率: 108.9195 cm^3
• 极化性: 35.808964 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: 3.08
• LOG S: -4.49
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 4