4-(4,4-difluoropiperidin-1-yl)-2-methyl-5-propylpyrimidine

• ChemBase编号: 749605
• 分子式: C13H19F2N3
• 平均质量: 255.3068664
• 单一同位素质量: 255.15470406
• SMILES: c1(nc(ncc1CCC)C)N1CCC(CC1)(F)F
• Canonical SMILES: CCCc1cnc(nc1N1CCC(CC1)(F)F)C
• InChI: InChI=1S/C13H19F2N3/c1-3-4-11-9-16-10(2)17-12(11)18-7-5-13(14,15)6-8-18/h9H,3-8H2,1-2H3
• InChIKey: UHVNPHMRDQNMIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4,4-difluoropiperidin-1-yl)-2-methyl-5-propylpyrimidine
• IUPAC传统名: 4-(4,4-difluoropiperidin-1-yl)-2-methyl-5-propylpyrimidine
• 别名: 4-(4,4-difluoropiperidin-1-yl)-2-methyl-5-propylpyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.948116
• LogD (pH = 7.4): 3.5704727
• Log P: 3.5898082
• 摩尔折射率: 67.9346 cm^3
• 极化性: 24.828938 Å^3
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.23
• LOG S: -3.82
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 3