1-(pyrimidin-2-yl)-N-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-amine

• ChemBase编号: 586029
• 分子式: C17H19F3N4
• 平均质量: 336.3547696
• 单一同位素质量: 336.15618129
• SMILES: c1(N2CCC(NCc3cc(C(F)(F)F)ccc3)CC2)ncccn1
• Canonical SMILES: FC(c1cccc(c1)CNC1CCN(CC1)c1ncccn1)(F)F
• InChI: InChI=1S/C17H19F3N4/c18-17(19,20)14-4-1-3-13(11-14)12-23-15-5-9-24(10-6-15)16-21-7-2-8-22-16/h1-4,7-8,11,15,23H,5-6,9-10,12H2
• InChIKey: MQVOKLAAORVUAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(pyrimidin-2-yl)-N-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-amine
• IUPAC传统名: 1-(pyrimidin-2-yl)-N-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-amine
• 别名: 1-pyrimidin-2-yl-N-[3-(trifluoromethyl)benzyl]piperidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.10242704
• LogD (pH = 7.4): 0.9383311
• Log P: 3.0826452
• 摩尔折射率: 87.8396 cm^3
• 极化性: 32.128933 Å^3
• 极化表面积: 41.05 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: 3
• 质子供体: 1
• Log P: 3.43
• LOG S: -3.57
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 5