1-(4,6-dimethoxypyrimidin-2-yl)-4-hydroxypiperidine-4-carboxylic acid

• ChemBase编号: 558017
• 分子式: C12H17N3O5
• 平均质量: 283.28048
• 单一同位素质量: 283.11682066
• SMILES: c1(nc(cc(n1)OC)OC)N1CCC(C(=O)O)(CC1)O
• Canonical SMILES: COc1nc(nc(c1)OC)N1CCC(CC1)(O)C(=O)O
• InChI: InChI=1S/C12H17N3O5/c1-19-8-7-9(20-2)14-11(13-8)15-5-3-12(18,4-6-15)10(16)17/h7,18H,3-6H2,1-2H3,(H,16,17)
• InChIKey: UYCIVLAFRDXFOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4,6-dimethoxypyrimidin-2-yl)-4-hydroxypiperidine-4-carboxylic acid
• IUPAC传统名: 1-(4,6-dimethoxypyrimidin-2-yl)-4-hydroxypiperidine-4-carboxylic acid
• 别名: 1-(4,6-dimethoxypyrimidin-2-yl)-4-hydroxypiperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.3761702
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -1.8804129
• LogD (pH = 7.4): -2.7525141
• Log P: -1.1023442
• 摩尔折射率: 70.499 cm^3
• 极化性: 26.35582 Å^3
• 极化表面积: 105.01 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: 7
• 质子供体: 2
• Log P: 1.38
• LOG S: -2.05
• 极化表面积: 105.01 Å^2
• 可自由旋转的化学键: 4