ethyl 1-[(2-aminopyrimidin-5-yl)methyl]-4-{[3-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate

• ChemBase编号: 851912
• 分子式: C21H25F3N4O2
• 平均质量: 422.4440096
• 单一同位素质量: 422.19296072
• SMILES: C(c1cc(CC2(C(=O)OCC)CCN(Cc3cnc(nc3)N)CC2)ccc1)(F)(F)F
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1cnc(nc1)N)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H25F3N4O2/c1-2-30-18(29)20(11-15-4-3-5-17(10-15)21(22,23)24)6-8-28(9-7-20)14-16-12-26-19(25)27-13-16/h3-5,10,12-13H,2,6-9,11,14H2,1H3,(H2,25,26,27)
• InChIKey: YASZXUBOTTVCEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(2-aminopyrimidin-5-yl)methyl]-4-{[3-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[(2-aminopyrimidin-5-yl)methyl]-4-{[3-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• 别名: ethyl 1-[(2-amino-5-pyrimidinyl)methyl]-4-[3-(trifluoromethyl)benzyl]-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 16.580513
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5728868
• LogD (pH = 7.4): 3.1476886
• Log P: 3.4290404
• 摩尔折射率: 108.9817 cm^3
• 极化性: 40.308475 Å^3
• 极化表面积: 81.34 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: 5
• 质子供体: 1
• Log P: 3.06
• LOG S: -5.02
• 极化表面积: 81.34 Å^2
• 可自由旋转的化学键: 5