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

• ChemBase编号: 385610
• 分子式: C17H17F3N6
• 平均质量: 362.3522896
• 单一同位素质量: 362.14667923
• SMILES: c1(c2n(c3cc(C(F)(F)F)ccc3)ccn2)nnn(c1)C1CCNCC1
• Canonical SMILES: FC(c1cccc(c1)n1ccnc1c1nnn(c1)C1CCNCC1)(F)F
• InChI: InChI=1S/C17H17F3N6/c18-17(19,20)12-2-1-3-14(10-12)25-9-8-22-16(25)15-11-26(24-23-15)13-4-6-21-7-5-13/h1-3,8-11,13,21H,4-7H2
• InChIKey: DJDOSGQARNZHBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{1-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl}-1H-1,2,3-triazol-1-yl)piperidine
• IUPAC传统名: 4-(4-{1-[3-(trifluoromethyl)phenyl]imidazol-2-yl}-1,2,3-triazol-1-yl)piperidine
• 别名: 4-(4-{1-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl}-1H-1,2,3-triazol-1-yl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5410145
• LogD (pH = 7.4): 0.106789194
• Log P: 2.7156217
• 摩尔折射率: 122.1265 cm^3
• 极化性: 34.56094 Å^3
• 极化表面积: 60.56 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: 4
• 质子供体: 1
• Log P: 2.59
• LOG S: -3.05
• 极化表面积: 60.56 Å^2
• 可自由旋转的化学键: 4