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

• ChemBase编号: 387155
• 分子式: C19H24F3N3O
• 平均质量: 367.4085696
• 单一同位素质量: 367.18714706
• SMILES: c1(n(ccn1)CCOC)C1CCN(Cc2c(C(F)(F)F)cccc2)CC1
• Canonical SMILES: COCCn1ccnc1C1CCN(CC1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C19H24F3N3O/c1-26-13-12-25-11-8-23-18(25)15-6-9-24(10-7-15)14-16-4-2-3-5-17(16)19(20,21)22/h2-5,8,11,15H,6-7,9-10,12-14H2,1H3
• InChIKey: QQWQDKFUDMTFEC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.13713904
• LogD (pH = 7.4): 2.4403796
• Log P: 3.2434886
• 摩尔折射率: 95.7063 cm^3
• 极化性: 35.649548 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.48
• LOG S: -2.99
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 7