N-ethyl-5-[(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)methyl]pyrimidin-2-amine

• ChemBase编号: 858256
• 分子式: C21H27F3N4
• 平均质量: 392.4610896
• 单一同位素质量: 392.21878154
• SMILES: C(c1c(CCC2CN(Cc3cnc(nc3)NCC)CCC2)cccc1)(F)(F)F
• Canonical SMILES: CCNc1ncc(cn1)CN1CCCC(C1)CCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C21H27F3N4/c1-2-25-20-26-12-17(13-27-20)15-28-11-5-6-16(14-28)9-10-18-7-3-4-8-19(18)21(22,23)24/h3-4,7-8,12-13,16H,2,5-6,9-11,14-15H2,1H3,(H,25,26,27)
• InChIKey: KKUGLTANKPNSLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-[(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)methyl]pyrimidin-2-amine
• IUPAC传统名: N-ethyl-5-[(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)methyl]pyrimidin-2-amine
• 别名: N-ethyl-5-[(3-{2-[2-(trifluoromethyl)phenyl]ethyl}-1-piperidinyl)methyl]-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 16.007002
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8010024
• LogD (pH = 7.4): 3.5629451
• Log P: 4.615633
• 摩尔折射率: 108.0377 cm^3
• 极化性: 39.367405 Å^3
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.33
• LOG S: -4.75
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 8