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

• ChemBase编号: 846704
• 分子式: C17H18F3N3O
• 平均质量: 337.3395296
• 单一同位素质量: 337.14019687
• SMILES: c1(C2CN(C(=O)c3cc(C(F)(F)F)ccc3)CCC2)n(ccn1)C
• Canonical SMILES: O=C(c1cccc(c1)C(F)(F)F)N1CCCC(C1)c1nccn1C
• InChI: InChI=1S/C17H18F3N3O/c1-22-9-7-21-15(22)13-5-3-8-23(11-13)16(24)12-4-2-6-14(10-12)17(18,19)20/h2,4,6-7,9-10,13H,3,5,8,11H2,1H3
• InChIKey: GRCUBUUAGQBCSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-imidazol-2-yl)-1-[3-(trifluoromethyl)benzoyl]piperidine
• IUPAC传统名: 3-(1-methylimidazol-2-yl)-1-[3-(trifluoromethyl)benzoyl]piperidine
• 别名: 3-(1-methyl-1H-imidazol-2-yl)-1-[3-(trifluoromethyl)benzoyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.120585
• LogD (pH = 7.4): 2.7721827
• Log P: 2.802967
• 摩尔折射率: 84.8379 cm^3
• 极化性: 30.909145 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.68
• LOG S: -3.1
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3