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

• ChemBase编号: 424782
• 分子式: C20H22F3N5O
• 平均质量: 405.4167896
• 单一同位素质量: 405.17764501
• SMILES: c1(n(ccn1)C)C1N(Cc2nc(no2)Cc2cc(C(F)(F)F)ccc2)CCCC1
• Canonical SMILES: Cn1ccnc1C1CCCCN1Cc1onc(n1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H22F3N5O/c1-27-10-8-24-19(27)16-7-2-3-9-28(16)13-18-25-17(26-29-18)12-14-5-4-6-15(11-14)20(21,22)23/h4-6,8,10-11,16H,2-3,7,9,12-13H2,1H3
• InChIKey: ZTWUCZBTBPRWPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-methyl-1H-imidazol-2-yl)-1-[(3-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazol-5-yl)methyl]piperidine
• IUPAC传统名: 2-(1-methylimidazol-2-yl)-1-[(3-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazol-5-yl)methyl]piperidine
• 别名: 2-(1-methyl-1H-imidazol-2-yl)-1-({3-[3-(trifluoromethyl)benzyl]-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): 3.4010167
• LogD (pH = 7.4): 4.010643
• Log P: 4.030356
• 摩尔折射率: 103.5422 cm^3
• 极化性: 37.897083 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: 6
• 质子供体: 0
• Log P: 2.84
• LOG S: -4.72
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 5