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

• ChemBase编号: 776781
• 分子式: C15H20F3N5O
• 平均质量: 343.3474096
• 单一同位素质量: 343.16199495
• SMILES: c1(nc(on1)CN1C(CCn2c(ncc2)C)CCCC1)C(F)(F)F
• Canonical SMILES: Cc1nccn1CCC1CCCCN1Cc1onc(n1)C(F)(F)F
• InChI: InChI=1S/C15H20F3N5O/c1-11-19-6-9-22(11)8-5-12-4-2-3-7-23(12)10-13-20-14(21-24-13)15(16,17)18/h6,9,12H,2-5,7-8,10H2,1H3
• InChIKey: TVGUTFVDZHCSRO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.20298348
• LogD (pH = 7.4): 2.1579409
• Log P: 2.4801822
• 摩尔折射率: 83.2372 cm^3
• 极化性: 30.30143 Å^3
• 极化表面积: 59.98 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: 5
• 质子供体: 0
• Log P: 1.94
• LOG S: -2.35
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 6