1-(1H-imidazol-2-ylmethyl)-4-[3-(trifluoromethyl)phenoxy]piperidine

• ChemBase编号: 618835
• 分子式: C16H18F3N3O
• 平均质量: 325.3288296
• 单一同位素质量: 325.14019687
• SMILES: C(c1cc(OC2CCN(Cc3ncc[nH]3)CC2)ccc1)(F)(F)F
• Canonical SMILES: FC(c1cccc(c1)OC1CCN(CC1)Cc1ncc[nH]1)(F)F
• InChI: InChI=1S/C16H18F3N3O/c17-16(18,19)12-2-1-3-14(10-12)23-13-4-8-22(9-5-13)11-15-20-6-7-21-15/h1-3,6-7,10,13H,4-5,8-9,11H2,(H,20,21)
• InChIKey: MUNVSXMLFFSNOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1H-imidazol-2-ylmethyl)-4-[3-(trifluoromethyl)phenoxy]piperidine
• IUPAC传统名: 1-(1H-imidazol-2-ylmethyl)-4-[3-(trifluoromethyl)phenoxy]piperidine
• 别名: 1-(1H-imidazol-2-ylmethyl)-4-[3-(trifluoromethyl)phenoxy]piperidine

理论计算性质

JChem

• Acid pKa: 12.618488
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2472678
• LogD (pH = 7.4): 2.3081121
• Log P: 2.3993988
• 摩尔折射率: 80.8404 cm^3
• 极化性: 30.31683 Å^3
• 极化表面积: 41.15 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: 3.13
• LOG S: -3.24
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 5