4-(5-methylpyridin-2-yl)-1-(pyrimidin-2-yl)piperidin-4-ol

• ChemBase编号: 438903
• 分子式: C15H18N4O
• 平均质量: 270.32962
• 单一同位素质量: 270.14806122
• SMILES: c1(N2CCC(c3ncc(cc3)C)(CC2)O)ncccn1
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)c1ncccn1
• InChI: InChI=1S/C15H18N4O/c1-12-3-4-13(18-11-12)15(20)5-9-19(10-6-15)14-16-7-2-8-17-14/h2-4,7-8,11,20H,5-6,9-10H2,1H3
• InChIKey: PGEBRSZBDJAVJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-methylpyridin-2-yl)-1-(pyrimidin-2-yl)piperidin-4-ol
• IUPAC传统名: 4-(5-methylpyridin-2-yl)-1-(pyrimidin-2-yl)piperidin-4-ol
• 别名: 4-(5-methylpyridin-2-yl)-1-pyrimidin-2-ylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.397569
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3636353
• LogD (pH = 7.4): 1.4827043
• Log P: 1.4844661
• 摩尔折射率: 77.8357 cm^3
• 极化性: 29.23314 Å^3
• 极化表面积: 62.14 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.38
• LOG S: -2.35
• 极化表面积: 62.14 Å^2
• 可自由旋转的化学键: 2