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

• ChemBase编号: 583263
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: n1(c(=O)cccc1C)CCC(=O)N1CC(c2cc(ncn2)O)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1ncnc(c1)O)CCn1c(C)cccc1=O
• InChI: InChI=1S/C18H22N4O3/c1-13-4-2-6-18(25)22(13)9-7-17(24)21-8-3-5-14(11-21)15-10-16(23)20-12-19-15/h2,4,6,10,12,14H,3,5,7-9,11H2,1H3,(H,19,20,23)
• InChIKey: QYELSEPFZDXOTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[3-(6-hydroxypyrimidin-4-yl)piperidin-1-yl]-3-oxopropyl}-6-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-{3-[3-(6-hydroxypyrimidin-4-yl)piperidin-1-yl]-3-oxopropyl}-6-methylpyridin-2-one
• 别名: 1-{3-[3-(6-hydroxypyrimidin-4-yl)piperidin-1-yl]-3-oxopropyl}-6-methylpyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 11.721424
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7223751
• LogD (pH = 7.4): 0.7223574
• Log P: 0.7223779
• 摩尔折射率: 96.3531 cm^3
• 极化性: 35.433495 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: -0.56
• LOG S: -2.53
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 4