3-(1-ethyl-1H-imidazol-2-yl)-1-{[4-(trifluoromethyl)phenyl]methyl}piperidine

• ChemBase编号: 444974
• 分子式: C18H22F3N3
• 平均质量: 337.3825896
• 单一同位素质量: 337.17658238
• SMILES: c1(C2CN(Cc3ccc(C(F)(F)F)cc3)CCC2)n(ccn1)CC
• Canonical SMILES: CCn1ccnc1C1CCCN(C1)Cc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C18H22F3N3/c1-2-24-11-9-22-17(24)15-4-3-10-23(13-15)12-14-5-7-16(8-6-14)18(19,20)21/h5-9,11,15H,2-4,10,12-13H2,1H3
• InChIKey: BYATUTZXMXUBNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-ethyl-1H-imidazol-2-yl)-1-{[4-(trifluoromethyl)phenyl]methyl}piperidine
• IUPAC传统名: 3-(1-ethylimidazol-2-yl)-1-{[4-(trifluoromethyl)phenyl]methyl}piperidine
• 别名: 3-(1-ethyl-1H-imidazol-2-yl)-1-[4-(trifluoromethyl)benzyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.21142842
• LogD (pH = 7.4): 2.1997724
• Log P: 3.8031795
• 摩尔折射率: 89.2574 cm^3
• 极化性: 33.082985 Å^3
• 极化表面积: 21.06 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: 2
• 质子供体: 0
• Log P: 3.1
• LOG S: -3.3
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 5