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

• ChemBase编号: 784810
• 分子式: C20H24F3N3O
• 平均质量: 379.4192696
• 单一同位素质量: 379.18714706
• SMILES: c1(n(C2CCN(CC2)C2CCOCC2)ccn1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: FC(c1ccc(cc1)c1nccn1C1CCN(CC1)C1CCOCC1)(F)F
• InChI: InChI=1S/C20H24F3N3O/c21-20(22,23)16-3-1-15(2-4-16)19-24-9-12-26(19)18-5-10-25(11-6-18)17-7-13-27-14-8-17/h1-4,9,12,17-18H,5-8,10-11,13-14H2
• InChIKey: VNIQPVZWQPUNNU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.94199437
• LogD (pH = 7.4): 0.41734293
• Log P: 2.9690628
• 摩尔折射率: 108.9114 cm^3
• 极化性: 37.477314 Å^3
• 极化表面积: 30.29 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: 3
• 质子供体: 0
• Log P: 4.91
• LOG S: -5.15
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 4