3-(3-hydroxyquinoxalin-2-yl)-1-[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]propan-1-one

• ChemBase编号: 430956
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(n(ccn1)C)C1CCN(C(=O)CCc2nc3c(nc2O)cccc3)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1C)CCc1nc2ccccc2nc1O
• InChI: InChI=1S/C20H23N5O2/c1-24-13-10-21-19(24)14-8-11-25(12-9-14)18(26)7-6-17-20(27)23-16-5-3-2-4-15(16)22-17/h2-5,10,13-14H,6-9,11-12H2,1H3,(H,23,27)
• InChIKey: DSUHWPQEJUXACV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxyquinoxalin-2-yl)-1-[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(3-hydroxyquinoxalin-2-yl)-1-[4-(1-methylimidazol-2-yl)piperidin-1-yl]propan-1-one
• 别名: 3-{3-[4-(1-methyl-1H-imidazol-2-yl)-1-piperidinyl]-3-oxopropyl}-2-quinoxalinol

理论计算性质

JChem

• Acid pKa: 11.039317
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.98867667
• LogD (pH = 7.4): 1.6518224
• Log P: 1.6845859
• 摩尔折射率: 100.9336 cm^3
• 极化性: 40.039635 Å^3
• 极化表面积: 84.14 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: 1.77
• LOG S: -3.38
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4