1-(4-{3-[({[2-(trifluoromethyl)phenyl]methyl}amino)methyl]pyridin-2-yl}piperazin-1-yl)ethan-1-one

• ChemBase编号: 342412
• 分子式: C20H23F3N4O
• 平均质量: 392.4180296
• 单一同位素质量: 392.18239604
• SMILES: c1(N2CCN(C(=O)C)CC2)c(CNCc2c(C(F)(F)F)cccc2)cccn1
• Canonical SMILES: CC(=O)N1CCN(CC1)c1ncccc1CNCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C20H23F3N4O/c1-15(28)26-9-11-27(12-10-26)19-17(6-4-8-25-19)14-24-13-16-5-2-3-7-18(16)20(21,22)23/h2-8,24H,9-14H2,1H3
• InChIKey: GTLOVACNAMFUAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{3-[({[2-(trifluoromethyl)phenyl]methyl}amino)methyl]pyridin-2-yl}piperazin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{3-[({[2-(trifluoromethyl)phenyl]methyl}amino)methyl]pyridin-2-yl}piperazin-1-yl)ethanone
• 别名: 1-[2-(4-acetyl-1-piperazinyl)-3-pyridinyl]-N-[2-(trifluoromethyl)benzyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.03062211
• LogD (pH = 7.4): 1.7953535
• Log P: 2.692759
• 摩尔折射率: 102.7988 cm^3
• 极化性: 37.911407 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.59
• LOG S: -3.36
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5