4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-{[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidine

• ChemBase编号: 836786
• 分子式: C15H20F3N5O2
• 平均质量: 359.3468096
• 单一同位素质量: 359.15690957
• SMILES: c1(nc(on1)CN1CCC(c2n(ccn2)CCOC)CC1)C(F)(F)F
• Canonical SMILES: COCCn1ccnc1C1CCN(CC1)Cc1onc(n1)C(F)(F)F
• InChI: InChI=1S/C15H20F3N5O2/c1-24-9-8-23-7-4-19-13(23)11-2-5-22(6-3-11)10-12-20-14(21-25-12)15(16,17)18/h4,7,11H,2-3,5-6,8-10H2,1H3
• InChIKey: AXHLBQDSNQLFDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-{[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidine
• IUPAC传统名: 4-[1-(2-methoxyethyl)imidazol-2-yl]-1-{[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidine
• 别名: 4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-{[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.14992738
• LogD (pH = 7.4): 1.695966
• Log P: 1.8553555
• 摩尔折射率: 85.3103 cm^3
• 极化性: 31.073286 Å^3
• 极化表面积: 69.21 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: 6
• 质子供体: 0
• Log P: 1.18
• LOG S: -1.82
• 极化表面积: 69.21 Å^2
• 可自由旋转的化学键: 7