5-[4-(6-hydroxypyrimidin-4-yl)piperidine-1-carbonyl]-1-(2-methylpropyl)piperidin-2-one

• ChemBase编号: 641815
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: N1(C(=O)CCC(C(=O)N2CCC(c3cc(ncn3)O)CC2)C1)CC(C)C
• Canonical SMILES: CC(CN1CC(CCC1=O)C(=O)N1CCC(CC1)c1ncnc(c1)O)C
• InChI: InChI=1S/C19H28N4O3/c1-13(2)10-23-11-15(3-4-18(23)25)19(26)22-7-5-14(6-8-22)16-9-17(24)21-12-20-16/h9,12-15H,3-8,10-11H2,1-2H3,(H,20,21,24)
• InChIKey: XRRNEEBRCYHXEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(6-hydroxypyrimidin-4-yl)piperidine-1-carbonyl]-1-(2-methylpropyl)piperidin-2-one
• IUPAC传统名: 5-[4-(6-hydroxypyrimidin-4-yl)piperidine-1-carbonyl]-1-(2-methylpropyl)piperidin-2-one
• 别名: 5-{[4-(6-hydroxypyrimidin-4-yl)piperidin-1-yl]carbonyl}-1-isobutylpiperidin-2-one

理论计算性质

JChem

• Acid pKa: 11.725292
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1204507
• LogD (pH = 7.4): 1.120434
• Log P: 1.1204543
• 摩尔折射率: 98.5477 cm^3
• 极化性: 37.76033 Å^3
• 极化表面积: 86.63 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: 5
• 质子供体: 1
• Log P: -0.05
• LOG S: -3.1
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 4