2-[2-(1H-imidazol-1-yl)ethyl]-1-[4-(trifluoromethyl)benzoyl]piperidine

• ChemBase编号: 620770
• 分子式: C18H20F3N3O
• 平均质量: 351.3661096
• 单一同位素质量: 351.15584694
• SMILES: N1(C(=O)c2ccc(C(F)(F)F)cc2)C(CCn2cncc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCn1cncc1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C18H20F3N3O/c19-18(20,21)15-6-4-14(5-7-15)17(25)24-10-2-1-3-16(24)8-11-23-12-9-22-13-23/h4-7,9,12-13,16H,1-3,8,10-11H2
• InChIKey: ANAUHZIWLJSUIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1H-imidazol-1-yl)ethyl]-1-[4-(trifluoromethyl)benzoyl]piperidine
• IUPAC传统名: 2-[2-(imidazol-1-yl)ethyl]-1-[4-(trifluoromethyl)benzoyl]piperidine
• 别名: 2-[2-(1H-imidazol-1-yl)ethyl]-1-[4-(trifluoromethyl)benzoyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.4932792
• LogD (pH = 7.4): 2.9574516
• Log P: 3.0261066
• 摩尔折射率: 89.5216 cm^3
• 极化性: 32.802826 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 2.23
• LOG S: -3.67
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5