N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]acetamide

• ChemBase编号: 863982
• 分子式: C22H30N4O3
• 平均质量: 398.4986
• 单一同位素质量: 398.23179084
• SMILES: C(C1N(CC(C)C)CCNC1=O)C(=O)N(Cc1c2c(nccc2)c(cc1)OC)C
• Canonical SMILES: COc1ccc(c2c1nccc2)CN(C(=O)CC1N(CCNC1=O)CC(C)C)C
• InChI: InChI=1S/C22H30N4O3/c1-15(2)13-26-11-10-24-22(28)18(26)12-20(27)25(3)14-16-7-8-19(29-4)21-17(16)6-5-9-23-21/h5-9,15,18H,10-14H2,1-4H3,(H,24,28)
• InChIKey: GUFAGWLRKUILBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]acetamide
• IUPAC传统名: N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]acetamide
• 别名: 2-(1-isobutyl-3-oxo-2-piperazinyl)-N-[(8-methoxy-5-quinolinyl)methyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 14.183405
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.47247675
• LogD (pH = 7.4): 1.1343877
• Log P: 1.4494828
• 摩尔折射率: 111.7088 cm^3
• 极化性: 44.77409 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.92
• LOG S: -0.65
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 5