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

• ChemBase编号: 825466
• 分子式: C14H22N4O3
• 平均质量: 294.34948
• 单一同位素质量: 294.16919058
• SMILES: c1(cc(N2CCOCC2)ncn1)N1CCC(CC1)(O)CO
• Canonical SMILES: OCC1(O)CCN(CC1)c1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C14H22N4O3/c19-10-14(20)1-3-17(4-2-14)12-9-13(16-11-15-12)18-5-7-21-8-6-18/h9,11,19-20H,1-8,10H2
• InChIKey: NSUDYDMDFRIEKQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.806561
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.5021598
• LogD (pH = 7.4): -0.32205537
• Log P: -0.21203592
• 摩尔折射率: 81.1872 cm^3
• 极化性: 29.763247 Å^3
• 极化表面积: 81.95 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: 2
• Log P: -0.98
• LOG S: -0.51
• 极化表面积: 81.95 Å^2
• 可自由旋转的化学键: 3