4-(hydroxymethyl)-1-[6-(4-hydroxypiperidin-1-yl)pyrimidin-4-yl]piperidin-4-ol

• ChemBase编号: 735358
• 分子式: C15H24N4O3
• 平均质量: 308.37606
• 单一同位素质量: 308.18484065
• SMILES: c1(cc(N2CCC(CC2)(O)CO)ncn1)N1CCC(CC1)O
• Canonical SMILES: OCC1(O)CCN(CC1)c1ncnc(c1)N1CCC(CC1)O
• InChI: InChI=1S/C15H24N4O3/c20-10-15(22)3-7-19(8-4-15)14-9-13(16-11-17-14)18-5-1-12(21)2-6-18/h9,11-12,20-22H,1-8,10H2
• InChIKey: BYAXTOKQFHNJJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(hydroxymethyl)-1-[6-(4-hydroxypiperidin-1-yl)pyrimidin-4-yl]piperidin-4-ol
• IUPAC传统名: 4-(hydroxymethyl)-1-[6-(4-hydroxypiperidin-1-yl)pyrimidin-4-yl]piperidin-4-ol
• 别名: 4-(hydroxymethyl)-1-[6-(4-hydroxypiperidin-1-yl)pyrimidin-4-yl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.788466
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.9972967
• LogD (pH = 7.4): -0.7951717
• Log P: -0.6754759
• 摩尔折射率: 85.837 cm^3
• 极化性: 31.524174 Å^3
• 极化表面积: 92.95 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: 5
• 质子供体: 3
• Log P: -0.9
• LOG S: -0.68
• 极化表面积: 92.95 Å^2
• 可自由旋转的化学键: 3