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

• ChemBase编号: 537565
• 分子式: C17H20F3N3
• 平均质量: 323.3560096
• 单一同位素质量: 323.16093232
• SMILES: c1(C2CN(Cc3c(C(F)(F)F)cccc3)CCC2)n(ccn1)C
• Canonical SMILES: Cn1ccnc1C1CCCN(C1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C17H20F3N3/c1-22-10-8-21-16(22)14-6-4-9-23(12-14)11-13-5-2-3-7-15(13)17(18,19)20/h2-3,5,7-8,10,14H,4,6,9,11-12H2,1H3
• InChIKey: UYNNBVOHUZHBAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.30848807
• LogD (pH = 7.4): 2.414064
• Log P: 3.4463716
• 摩尔折射率: 84.5088 cm^3
• 极化性: 31.256584 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: 2.57
• LOG S: -2.75
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 4