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

• ChemBase编号: 452734
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c1(n(ccn1)CC)C1CCN(C(=O)CCc2nc3c(nc2O)cccc3)CC1
• Canonical SMILES: CCn1ccnc1C1CCN(CC1)C(=O)CCc1nc2ccccc2nc1O
• InChI: InChI=1S/C21H25N5O2/c1-2-25-14-11-22-20(25)15-9-12-26(13-10-15)19(27)8-7-18-21(28)24-17-6-4-3-5-16(17)23-18/h3-6,11,14-15H,2,7-10,12-13H2,1H3,(H,24,28)
• InChIKey: LAQCYMVMGSZZGK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.039315
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3588685
• LogD (pH = 7.4): 2.0104647
• Log P: 2.041394
• 摩尔折射率: 105.6822 cm^3
• 极化性: 41.881176 Å^3
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.3
• LOG S: -3.93
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 5