1-{[3-fluoro-4-(trifluoromethyl)phenyl]methyl}-4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine

• ChemBase编号: 427943
• 分子式: C19H23F4N3
• 平均质量: 369.3996328
• 单一同位素质量: 369.18281063
• SMILES: c1(n(ccn1)C(C)C)C1CCN(Cc2cc(c(C(F)(F)F)cc2)F)CC1
• Canonical SMILES: Fc1cc(ccc1C(F)(F)F)CN1CCC(CC1)c1nccn1C(C)C
• InChI: InChI=1S/C19H23F4N3/c1-13(2)26-10-7-24-18(26)15-5-8-25(9-6-15)12-14-3-4-16(17(20)11-14)19(21,22)23/h3-4,7,10-11,13,15H,5-6,8-9,12H2,1-2H3
• InChIKey: HMRSCEDOBYGJBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-fluoro-4-(trifluoromethyl)phenyl]methyl}-4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine
• IUPAC传统名: 1-{[3-fluoro-4-(trifluoromethyl)phenyl]methyl}-4-(1-isopropylimidazol-2-yl)piperidine
• 别名: 1-[3-fluoro-4-(trifluoromethyl)benzyl]-4-(1-isopropyl-1H-imidazol-2-yl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.1601988
• LogD (pH = 7.4): 3.4371896
• Log P: 4.2065487
• 摩尔折射率: 94.0466 cm^3
• 极化性: 34.671932 Å^3
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.42
• LOG S: -3.81
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 5