3-(3-hydroxyquinoxalin-2-yl)-1-[2-(morpholin-4-ylmethyl)piperidin-1-yl]propan-1-one

• ChemBase编号: 854305
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: N1(C(=O)CCc2nc3c(nc2O)cccc3)C(CN2CCOCC2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CN1CCOCC1)CCc1nc2ccccc2nc1O
• InChI: InChI=1S/C21H28N4O3/c26-20(9-8-19-21(27)23-18-7-2-1-6-17(18)22-19)25-10-4-3-5-16(25)15-24-11-13-28-14-12-24/h1-2,6-7,16H,3-5,8-15H2,(H,23,27)
• InChIKey: PIBDVIQGDCEWBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxyquinoxalin-2-yl)-1-[2-(morpholin-4-ylmethyl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(3-hydroxyquinoxalin-2-yl)-1-[2-(morpholin-4-ylmethyl)piperidin-1-yl]propan-1-one
• 别名: 3-{3-[2-(4-morpholinylmethyl)-1-piperidinyl]-3-oxopropyl}-2-quinoxalinol

理论计算性质

JChem

• Acid pKa: 11.039412
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.54374266
• LogD (pH = 7.4): 1.7918459
• Log P: 1.8968903
• 摩尔折射率: 105.751 cm^3
• 极化性: 42.569496 Å^3
• 极化表面积: 78.79 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: 6
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.69
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 5