1-[2-(3-benzoylpiperidin-1-yl)pyrimidin-4-yl]piperidin-4-ol

• ChemBase编号: 483855
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: n1c(N2CC(C(=O)c3ccccc3)CCC2)nccc1N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1ccnc(n1)N1CCCC(C1)C(=O)c1ccccc1
• InChI: InChI=1S/C21H26N4O2/c26-18-9-13-24(14-10-18)19-8-11-22-21(23-19)25-12-4-7-17(15-25)20(27)16-5-2-1-3-6-16/h1-3,5-6,8,11,17-18,26H,4,7,9-10,12-15H2
• InChIKey: OBVMLAHSTZCTTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-benzoylpiperidin-1-yl)pyrimidin-4-yl]piperidin-4-ol
• IUPAC传统名: 1-[2-(3-benzoylpiperidin-1-yl)pyrimidin-4-yl]piperidin-4-ol
• 别名: {1-[4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]piperidin-3-yl}(phenyl)methanone

理论计算性质

JChem

• Acid pKa: 15.142302
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6886355
• LogD (pH = 7.4): 2.7252936
• Log P: 2.8403835
• 摩尔折射率: 107.6083 cm^3
• 极化性: 39.879757 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.57
• LOG S: -4.06
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4