N-{[1-(5-ethyl-2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]methyl}acetamide

• ChemBase编号: 859971
• 分子式: C16H26N4O
• 平均质量: 290.40384
• 单一同位素质量: 290.21066147
• SMILES: c1(c(c(nc(n1)C)C)CC)N1CCC(CNC(=O)C)CC1
• Canonical SMILES: CCc1c(C)nc(nc1N1CCC(CC1)CNC(=O)C)C
• InChI: InChI=1S/C16H26N4O/c1-5-15-11(2)18-12(3)19-16(15)20-8-6-14(7-9-20)10-17-13(4)21/h14H,5-10H2,1-4H3,(H,17,21)
• InChIKey: AWGXGQZKAFMMCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(5-ethyl-2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]methyl}acetamide
• IUPAC传统名: N-{[1-(5-ethyl-2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]methyl}acetamide
• 别名: N-{[1-(5-ethyl-2,6-dimethyl-4-pyrimidinyl)-4-piperidinyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.748994
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7940965
• LogD (pH = 7.4): 1.9570807
• Log P: 2.0442135
• 摩尔折射率: 85.9661 cm^3
• 极化性: 32.021862 Å^3
• 极化表面积: 58.12 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: 1
• Log P: 1.34
• LOG S: -2.46
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4