(3R,4R)-1-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol

• ChemBase编号: 368462
• 分子式: C17H30N4O2
• 平均质量: 322.4457
• 单一同位素质量: 322.23687622
• SMILES: n1c(N2C[C@H]([C@@](CC2)(CCOC)O)C)c(c(nc1N(C)C)C)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)c1nc(nc(c1C)C)N(C)C
• InChI: InChI=1S/C17H30N4O2/c1-12-11-21(9-7-17(12,22)8-10-23-6)15-13(2)14(3)18-16(19-15)20(4)5/h12,22H,7-11H2,1-6H3/t12-,17-/m1/s1
• InChIKey: KGNDWLOMQNGOHY-SJKOYZFVSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• IUPAC传统名: (3R,4R)-1-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• 别名: (3R*,4R*)-1-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.404094
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.2598217
• LogD (pH = 7.4): 1.5856888
• Log P: 1.9179944
• 摩尔折射率: 95.4109 cm^3
• 极化性: 35.189487 Å^3
• 极化表面积: 61.72 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: 2.52
• LOG S: -3.7
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 5