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

• ChemBase编号: 391667
• 分子式: C18H21F3N4
• 平均质量: 350.3813496
• 单一同位素质量: 350.17183135
• SMILES: C(c1c(CCNC2CCN(c3ncccn3)CC2)cccc1)(F)(F)F
• Canonical SMILES: FC(c1ccccc1CCNC1CCN(CC1)c1ncccn1)(F)F
• InChI: InChI=1S/C18H21F3N4/c19-18(20,21)16-5-2-1-4-14(16)6-11-22-15-7-12-25(13-8-15)17-23-9-3-10-24-17/h1-5,9-10,15,22H,6-8,11-13H2
• InChIKey: AXHKJQCFYONSGQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -3.74
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1
• Log P: 3.51

JChem

• 摩尔折射率: 92.5946 cm^3
• 极化性: 33.88496 Å^3
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.1493189
• LogD (pH = 7.4): 0.84287375
• Log P: 3.3713064