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

• ChemBase编号: 858796
• 分子式: C20H23F3N6O
• 平均质量: 420.4314296
• 单一同位素质量: 420.18854405
• SMILES: n1c(onc1Cc1cc(C(F)(F)F)ccc1)CN1CCN(Cc2n(ccn2)C)CC1
• Canonical SMILES: Cn1ccnc1CN1CCN(CC1)Cc1onc(n1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H23F3N6O/c1-27-6-5-24-18(27)13-28-7-9-29(10-8-28)14-19-25-17(26-30-19)12-15-3-2-4-16(11-15)20(21,22)23/h2-6,11H,7-10,12-14H2,1H3
• InChIKey: OFIFJTUYYKEXIM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7434725
• LogD (pH = 7.4): 2.8474958
• Log P: 2.8876734
• 摩尔折射率: 107.705 cm^3
• 极化性: 39.42522 Å^3
• 极化表面积: 63.22 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: 7
• 质子供体: 0
• Log P: 2.09
• LOG S: -2.7
• 极化表面积: 63.22 Å^2
• 可自由旋转的化学键: 6