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

• ChemBase编号: 716553
• 分子式: C17H19F4N3
• 平均质量: 341.3464728
• 单一同位素质量: 341.1515105
• SMILES: c1(C2CN(Cc3c(cc(C(F)(F)F)cc3)F)CCC2)n(ccn1)C
• Canonical SMILES: Fc1cc(ccc1CN1CCCC(C1)c1nccn1C)C(F)(F)F
• InChI: InChI=1S/C17H19F4N3/c1-23-8-6-22-16(23)13-3-2-7-24(11-13)10-12-4-5-14(9-15(12)18)17(19,20)21/h4-6,8-9,13H,2-3,7,10-11H2,1H3
• InChIKey: ZRSUIMKFHNWNNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-3-(1-methyl-1H-imidazol-2-yl)piperidine
• IUPAC传统名: 1-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-3-(1-methylimidazol-2-yl)piperidine
• 别名: 1-[2-fluoro-4-(trifluoromethyl)benzyl]-3-(1-methyl-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): 0.6370337
• LogD (pH = 7.4): 2.7077084
• Log P: 3.5890734
• 摩尔折射率: 84.7252 cm^3
• 极化性: 31.036293 Å^3
• 极化表面积: 21.06 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: 2
• 质子供体: 0
• Log P: 2.46
• LOG S: -2.78
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 4