6-[1-(2-methoxypyridine-4-carbonyl)piperidin-4-yl]-2-methylpyrimidin-4-ol

• ChemBase编号: 661350
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: C(=O)(N1CCC(c2nc(nc(c2)O)C)CC1)c1cc(ncc1)OC
• Canonical SMILES: COc1nccc(c1)C(=O)N1CCC(CC1)c1cc(O)nc(n1)C
• InChI: InChI=1S/C17H20N4O3/c1-11-19-14(10-15(22)20-11)12-4-7-21(8-5-12)17(23)13-3-6-18-16(9-13)24-2/h3,6,9-10,12H,4-5,7-8H2,1-2H3,(H,19,20,22)
• InChIKey: BWUNKGFSLVYXDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[1-(2-methoxypyridine-4-carbonyl)piperidin-4-yl]-2-methylpyrimidin-4-ol
• IUPAC传统名: 6-[1-(2-methoxypyridine-4-carbonyl)piperidin-4-yl]-2-methylpyrimidin-4-ol
• 别名: 6-[1-(2-methoxyisonicotinoyl)-4-piperidinyl]-2-methyl-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 12.000986
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7657531
• LogD (pH = 7.4): 1.7657797
• Log P: 1.7657908
• 摩尔折射率: 89.5204 cm^3
• 极化性: 33.48117 Å^3
• 极化表面积: 88.44 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: 1
• Log P: -0.09
• LOG S: -2.83
• 极化表面积: 88.44 Å^2
• 可自由旋转的化学键: 3