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

• ChemBase编号: 495859
• 分子式: C18H22F3N3
• 平均质量: 337.3825896
• 单一同位素质量: 337.17658238
• SMILES: c1(n(ccn1)CC)C1CCN(Cc2c(C(F)(F)F)cccc2)CC1
• Canonical SMILES: CCn1ccnc1C1CCN(CC1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C18H22F3N3/c1-2-24-12-9-22-17(24)14-7-10-23(11-8-14)13-15-5-3-4-6-16(15)18(19,20)21/h3-6,9,12,14H,2,7-8,10-11,13H2,1H3
• InChIKey: WHYGMPQWLNWDAC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.5356902
• LogD (pH = 7.4): 2.8403425
• Log P: 3.6472719
• 摩尔折射率: 89.4114 cm^3
• 极化性: 33.08335 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: 3.0
• LOG S: -3.21
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 5