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

• ChemBase编号: 564451
• 分子式: C13H16F3N5O
• 平均质量: 315.2942496
• 单一同位素质量: 315.13069482
• SMILES: c1(nc(on1)CN1CC(c2n(ccn2)C)CCC1)C(F)(F)F
• Canonical SMILES: Cn1ccnc1C1CCCN(C1)Cc1onc(n1)C(F)(F)F
• InChI: InChI=1S/C13H16F3N5O/c1-20-6-4-17-11(20)9-3-2-5-21(7-9)8-10-18-12(19-22-10)13(14,15)16/h4,6,9H,2-3,5,7-8H2,1H3
• InChIKey: UAVUQQPWDBAHSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-imidazol-2-yl)-1-{[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidine
• IUPAC传统名: 3-(1-methylimidazol-2-yl)-1-{[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidine
• 别名: 3-(1-methyl-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): 0.43649834
• LogD (pH = 7.4): 1.9615984
• Log P: 2.120361
• 摩尔折射率: 74.1128 cm^3
• 极化性: 26.692766 Å^3
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.39
• LOG S: -1.68
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 4