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

• ChemBase编号: 516917
• 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)C1CN(Cc2cc(C(F)(F)F)c(cc2)F)CCC1
• Canonical SMILES: Fc1ccc(cc1C(F)(F)F)CN1CCCC(C1)c1nccn1C(C)C
• InChI: InChI=1S/C19H23F4N3/c1-13(2)26-9-7-24-18(26)15-4-3-8-25(12-15)11-14-5-6-17(20)16(10-14)19(21,22)23/h5-7,9-10,13,15H,3-4,8,11-12H2,1-2H3
• InChIKey: DGIYDWWAQLOKMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-fluoro-3-(trifluoromethyl)phenyl]methyl}-3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine
• IUPAC传统名: 1-{[4-fluoro-3-(trifluoromethyl)phenyl]methyl}-3-(1-isopropylimidazol-2-yl)piperidine
• 别名: 1-[4-fluoro-3-(trifluoromethyl)benzyl]-3-(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): 1.8807912
• LogD (pH = 7.4): 3.8818238
• Log P: 4.3624563
• 摩尔折射率: 93.8926 cm^3
• 极化性: 34.671597 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: 3.52
• LOG S: -3.89
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 5