4-hydroxy-1-[6-(morpholin-4-yl)pyrimidin-4-yl]piperidine-4-carboxylic acid

• ChemBase编号: 580572
• 分子式: C14H20N4O4
• 平均质量: 308.333
• 单一同位素质量: 308.14845514
• SMILES: c1(cc(N2CCOCC2)ncn1)N1CCC(C(=O)O)(CC1)O
• Canonical SMILES: OC(=O)C1(O)CCN(CC1)c1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C14H20N4O4/c19-13(20)14(21)1-3-17(4-2-14)11-9-12(16-10-15-11)18-5-7-22-8-6-18/h9-10,21H,1-8H2,(H,19,20)
• InChIKey: BRNJGUFYXSOZMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-1-[6-(morpholin-4-yl)pyrimidin-4-yl]piperidine-4-carboxylic acid
• IUPAC传统名: 4-hydroxy-1-[6-(morpholin-4-yl)pyrimidin-4-yl]piperidine-4-carboxylic acid
• 别名: 4-hydroxy-1-(6-morpholin-4-ylpyrimidin-4-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0773642
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -1.957027
• LogD (pH = 7.4): -2.521341
• Log P: -1.9429362
• 摩尔折射率: 81.1297 cm^3
• 极化性: 29.724123 Å^3
• 极化表面积: 99.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.24
• LOG S: 0.01
• 极化表面积: 99.02 Å^2
• 可自由旋转的化学键: 3