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

• ChemBase编号: 441417
• 分子式: C18H22F3N3O
• 平均质量: 353.3819896
• 单一同位素质量: 353.171497
• SMILES: c1(n(ccn1)CC)C1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1
• Canonical SMILES: CCn1ccnc1C1CCN(CC1)Cc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C18H22F3N3O/c1-2-24-12-9-22-17(24)15-7-10-23(11-8-15)13-14-3-5-16(6-4-14)25-18(19,20)21/h3-6,9,12,15H,2,7-8,10-11,13H2,1H3
• InChIKey: HZAJJBVTVJFYOT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.69674534
• LogD (pH = 7.4): 2.980505
• Log P: 4.2005353
• 摩尔折射率: 86.508 cm^3
• 极化性: 33.827747 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.38
• LOG S: -3.65
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 6