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

• ChemBase编号: 591385
• 分子式: C17H20F3N3
• 平均质量: 323.3560096
• 单一同位素质量: 323.16093232
• SMILES: C(c1c(CN2CC(Cn3cncc3)CCC2)cccc1)(F)(F)F
• Canonical SMILES: FC(c1ccccc1CN1CCCC(C1)Cn1cncc1)(F)F
• InChI: InChI=1S/C17H20F3N3/c18-17(19,20)16-6-2-1-5-15(16)12-22-8-3-4-14(10-22)11-23-9-7-21-13-23/h1-2,5-7,9,13-14H,3-4,8,10-12H2
• InChIKey: KTSCPIDAKUNRMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-imidazol-1-ylmethyl)-1-{[2-(trifluoromethyl)phenyl]methyl}piperidine
• IUPAC传统名: 3-(imidazol-1-ylmethyl)-1-{[2-(trifluoromethyl)phenyl]methyl}piperidine
• 别名: 3-(1H-imidazol-1-ylmethyl)-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): 0.18248256
• LogD (pH = 7.4): 2.1634998
• Log P: 3.209737
• 摩尔折射率: 84.6661 cm^3
• 极化性: 31.331 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: 2.62
• LOG S: -2.79
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 5