(4S)-1-(5-ethyl-2,6-dimethylpyrimidin-4-yl)-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol

• ChemBase编号: 758588
• 分子式: C17H29N3O2
• 平均质量: 307.43106
• 单一同位素质量: 307.22597718
• SMILES: c1(N2CC([C@](CC2)(O)COC)(C)C)c(c(nc(n1)C)C)CC
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)c1nc(C)nc(c1CC)C
• InChI: InChI=1S/C17H29N3O2/c1-7-14-12(2)18-13(3)19-15(14)20-9-8-17(21,11-22-6)16(4,5)10-20/h21H,7-11H2,1-6H3/t17-/m1/s1
• InChIKey: QPFRMVIEVQOFFW-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-1-(5-ethyl-2,6-dimethylpyrimidin-4-yl)-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol
• IUPAC传统名: (4S)-1-(5-ethyl-2,6-dimethylpyrimidin-4-yl)-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol
• 别名: (4S*)-1-(5-ethyl-2,6-dimethylpyrimidin-4-yl)-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.546894
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3139021
• LogD (pH = 7.4): 2.4621944
• Log P: 2.5480154
• 摩尔折射率: 89.7392 cm^3
• 极化性: 33.967663 Å^3
• 极化表面积: 58.48 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: 4
• 质子供体: 1
• Log P: 2.33
• LOG S: -3.43
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 4