1-(2-methyl-6-propylpyrimidin-4-yl)-N-[(3,4,5-trifluorophenyl)methyl]piperidin-4-amine

• ChemBase编号: 503077
• 分子式: C20H25F3N4
• 平均质量: 378.4345096
• 单一同位素质量: 378.20313148
• SMILES: c1(nc(nc(c1)CCC)C)N1CCC(NCc2cc(c(c(c2)F)F)F)CC1
• Canonical SMILES: CCCc1cc(nc(n1)C)N1CCC(CC1)NCc1cc(F)c(c(c1)F)F
• InChI: InChI=1S/C20H25F3N4/c1-3-4-16-11-19(26-13(2)25-16)27-7-5-15(6-8-27)24-12-14-9-17(21)20(23)18(22)10-14/h9-11,15,24H,3-8,12H2,1-2H3
• InChIKey: LTWRVVSSOYWCET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methyl-6-propylpyrimidin-4-yl)-N-[(3,4,5-trifluorophenyl)methyl]piperidin-4-amine
• IUPAC传统名: 1-(2-methyl-6-propylpyrimidin-4-yl)-N-[(3,4,5-trifluorophenyl)methyl]piperidin-4-amine
• 别名: 1-(2-methyl-6-propylpyrimidin-4-yl)-N-(3,4,5-trifluorobenzyl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.009124982
• LogD (pH = 7.4): 2.6693213
• Log P: 4.446399
• 摩尔折射率: 101.3264 cm^3
• 极化性: 37.364624 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.62
• LOG S: -4.04
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 6