1-{[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}-5,5-diphenylpiperidin-2-one

• ChemBase编号: 708957
• 分子式: C23H26N6O
• 平均质量: 402.49214
• 单一同位素质量: 402.21680948
• SMILES: c1(nc(nc(n1)CN1CC(CCC1=O)(c1ccccc1)c1ccccc1)N)N(C)C
• Canonical SMILES: Nc1nc(CN2CC(CCC2=O)(c2ccccc2)c2ccccc2)nc(n1)N(C)C
• InChI: InChI=1S/C23H26N6O/c1-28(2)22-26-19(25-21(24)27-22)15-29-16-23(14-13-20(29)30,17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12H,13-16H2,1-2H3,(H2,24,25,26,27)
• InChIKey: MSMAMDNCCJCDTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}-5,5-diphenylpiperidin-2-one
• IUPAC传统名: 1-{[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}-5,5-diphenylpiperidin-2-one
• 别名: 1-{[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}-5,5-diphenylpiperidin-2-one

理论计算性质

JChem

• Acid pKa: 15.701887
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.881424
• LogD (pH = 7.4): 3.9181674
• Log P: 3.9186566
• 摩尔折射率: 130.9176 cm^3
• 极化性: 44.32005 Å^3
• 极化表面积: 88.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.55
• LOG S: -5.26
• 极化表面积: 88.24 Å^2
• 可自由旋转的化学键: 5