4-{4-[(2-methyl-1H-imidazol-1-yl)methyl]piperidin-1-yl}-2-(trifluoromethyl)pyrimidine

• ChemBase编号: 436182
• 分子式: C15H18F3N5
• 平均质量: 325.3321296
• 单一同位素质量: 325.15143026
• SMILES: n1c(C(F)(F)F)nccc1N1CCC(Cn2c(ncc2)C)CC1
• Canonical SMILES: FC(c1nccc(n1)N1CCC(CC1)Cn1ccnc1C)(F)F
• InChI: InChI=1S/C15H18F3N5/c1-11-19-6-9-23(11)10-12-3-7-22(8-4-12)13-2-5-20-14(21-13)15(16,17)18/h2,5-6,9,12H,3-4,7-8,10H2,1H3
• InChIKey: NMZSDPNZUXOHGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(2-methyl-1H-imidazol-1-yl)methyl]piperidin-1-yl}-2-(trifluoromethyl)pyrimidine
• IUPAC传统名: 4-{4-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl}-2-(trifluoromethyl)pyrimidine
• 别名: 4-{4-[(2-methyl-1H-imidazol-1-yl)methyl]piperidin-1-yl}-2-(trifluoromethyl)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8904544
• LogD (pH = 7.4): 2.7412994
• Log P: 2.9921825
• 摩尔折射率: 81.7302 cm^3
• 极化性: 29.246168 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.77
• LOG S: -4.29
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4