1-[3-(1H-imidazol-2-yl)benzoyl]-3-[3-(trifluoromethyl)benzoyl]piperidine

• ChemBase编号: 582791
• 分子式: C23H20F3N3O2
• 平均质量: 427.4190096
• 单一同位素质量: 427.15076156
• SMILES: N1(C(=O)c2cc(c3ncc[nH]3)ccc2)CC(C(=O)c2cc(C(F)(F)F)ccc2)CCC1
• Canonical SMILES: O=C(c1cccc(c1)c1ncc[nH]1)N1CCCC(C1)C(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C23H20F3N3O2/c24-23(25,26)19-8-2-4-15(13-19)20(30)18-7-3-11-29(14-18)22(31)17-6-1-5-16(12-17)21-27-9-10-28-21/h1-2,4-6,8-10,12-13,18H,3,7,11,14H2,(H,27,28)
• InChIKey: IUEAYOXXMPEXMX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.624021
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3743308
• LogD (pH = 7.4): 4.0101404
• Log P: 4.0386443
• 摩尔折射率: 121.0049 cm^3
• 极化性: 41.211185 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: 3.99
• LOG S: -6.65
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 4