1-[3-(6-hydroxypyrimidin-4-yl)piperidin-1-yl]-3-(3-hydroxyquinoxalin-2-yl)propan-1-one

• ChemBase编号: 742591
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: n1c(c(nc2c1cccc2)CCC(=O)N1CC(c2cc(ncn2)O)CCC1)O
• Canonical SMILES: O=C(N1CCCC(C1)c1ncnc(c1)O)CCc1nc2ccccc2nc1O
• InChI: InChI=1S/C20H21N5O3/c26-18-10-17(21-12-22-18)13-4-3-9-25(11-13)19(27)8-7-16-20(28)24-15-6-2-1-5-14(15)23-16/h1-2,5-6,10,12-13H,3-4,7-9,11H2,(H,24,28)(H,21,22,26)
• InChIKey: CWBUHKXESAMYBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(6-hydroxypyrimidin-4-yl)piperidin-1-yl]-3-(3-hydroxyquinoxalin-2-yl)propan-1-one
• IUPAC传统名: 1-[3-(6-hydroxypyrimidin-4-yl)piperidin-1-yl]-3-(3-hydroxyquinoxalin-2-yl)propan-1-one
• 别名: 3-{3-[3-(6-hydroxypyrimidin-4-yl)piperidin-1-yl]-3-oxopropyl}quinoxalin-2-ol

理论计算性质

JChem

• Acid pKa: 10.957245
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.1109571
• LogD (pH = 7.4): 2.1108556
• Log P: 2.1109746
• 摩尔折射率: 102.0376 cm^3
• 极化性: 40.287563 Å^3
• 极化表面积: 112.33 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: 7
• 质子供体: 2
• Log P: 0.84
• LOG S: -2.68
• 极化表面积: 112.33 Å^2
• 可自由旋转的化学键: 4