6-{1-[(3-hydroxypiperidin-3-yl)methyl]piperidin-4-yl}-2-methylpyrimidin-4-ol

• ChemBase编号: 846715
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: n1c(cc(nc1C)C1CCN(CC2(O)CNCCC2)CC1)O
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCN(CC1)CC1(O)CCCNC1
• InChI: InChI=1S/C16H26N4O2/c1-12-18-14(9-15(21)19-12)13-3-7-20(8-4-13)11-16(22)5-2-6-17-10-16/h9,13,17,22H,2-8,10-11H2,1H3,(H,18,19,21)
• InChIKey: CXGLRVIYQAGEDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{1-[(3-hydroxypiperidin-3-yl)methyl]piperidin-4-yl}-2-methylpyrimidin-4-ol
• IUPAC传统名: 6-{1-[(3-hydroxypiperidin-3-yl)methyl]piperidin-4-yl}-2-methylpyrimidin-4-ol
• 别名: 6-{1-[(3-hydroxypiperidin-3-yl)methyl]piperidin-4-yl}-2-methylpyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 12.684689
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -4.704681
• LogD (pH = 7.4): -2.146843
• Log P: 0.66846764
• 摩尔折射率: 86.0764 cm^3
• 极化性: 33.31005 Å^3
• 极化表面积: 81.51 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: 3
• Log P: -0.97
• LOG S: 0.4
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 3