1-{3-[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]-3-oxopropyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 347414
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: n1(c(=O)cccc1)CCC(=O)N1CCC(c2nc(nc(c2)O)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1cc(O)nc(n1)C)CCn1ccccc1=O
• InChI: InChI=1S/C18H22N4O3/c1-13-19-15(12-16(23)20-13)14-5-9-22(10-6-14)18(25)7-11-21-8-3-2-4-17(21)24/h2-4,8,12,14H,5-7,9-11H2,1H3,(H,19,20,23)
• InChIKey: WSHLNMBLGILZPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]-3-oxopropyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-{3-[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]-3-oxopropyl}pyridin-2-one
• 别名: 1-{3-[4-(6-hydroxy-2-methyl-4-pyrimidinyl)-1-piperidinyl]-3-oxopropyl}-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 12.000986
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1978877
• LogD (pH = 7.4): 1.1978889
• Log P: 1.1978996
• 摩尔折射率: 95.3124 cm^3
• 极化性: 35.359413 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: -0.89
• LOG S: -2.25
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 4