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

• ChemBase编号: 426176
• 分子式: C15H23F3N4O
• 平均质量: 332.3645296
• 单一同位素质量: 332.18239604
• SMILES: n1c(C(F)(F)F)nccc1N(CC1CCN(CC1)CCOC)C
• Canonical SMILES: COCCN1CCC(CC1)CN(c1ccnc(n1)C(F)(F)F)C
• InChI: InChI=1S/C15H23F3N4O/c1-21(13-3-6-19-14(20-13)15(16,17)18)11-12-4-7-22(8-5-12)9-10-23-2/h3,6,12H,4-5,7-11H2,1-2H3
• InChIKey: HXARWZCWIAUGTA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.47697592
• LogD (pH = 7.4): 1.1773618
• Log P: 2.7915928
• 摩尔折射率: 84.4116 cm^3
• 极化性: 30.70908 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.31
• LOG S: -2.15
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 7