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

• ChemBase编号: 822130
• 分子式: C16H22F3N5O
• 平均质量: 357.3739896
• 单一同位素质量: 357.17764501
• SMILES: c1(nc(on1)CN1CC(c2n(ccn2)CCCC)CCC1)C(F)(F)F
• Canonical SMILES: CCCCn1ccnc1C1CCCN(C1)Cc1onc(n1)C(F)(F)F
• InChI: InChI=1S/C16H22F3N5O/c1-2-3-8-24-9-6-20-14(24)12-5-4-7-23(10-12)11-13-21-15(22-25-13)16(17,18)19/h6,9,12H,2-5,7-8,10-11H2,1H3
• InChIKey: OHFRUBAMETUBMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-butyl-1H-imidazol-2-yl)-1-{[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidine
• IUPAC传统名: 3-(1-butylimidazol-2-yl)-1-{[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidine
• 别名: 3-(1-butyl-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7164513
• LogD (pH = 7.4): 3.2316916
• Log P: 3.3835933
• 摩尔折射率: 87.9864 cm^3
• 极化性: 32.109344 Å^3
• 极化表面积: 59.98 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: 5
• 质子供体: 0
• Log P: 2.98
• LOG S: -3.34
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 7