7-(4-cyclopentyl-3-oxopiperazine-1-carbonyl)-1,2,3,4-tetrahydroquinoxalin-2-one

• ChemBase编号: 467836
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: N1(C(=O)c2cc3NC(=O)CNc3cc2)CC(=O)N(CC1)C1CCCC1
• Canonical SMILES: O=C1CNc2c(N1)cc(cc2)C(=O)N1CCN(C(=O)C1)C1CCCC1
• InChI: InChI=1S/C18H22N4O3/c23-16-10-19-14-6-5-12(9-15(14)20-16)18(25)21-7-8-22(17(24)11-21)13-3-1-2-4-13/h5-6,9,13,19H,1-4,7-8,10-11H2,(H,20,23)
• InChIKey: KOODLQNWRQTQBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(4-cyclopentyl-3-oxopiperazine-1-carbonyl)-1,2,3,4-tetrahydroquinoxalin-2-one
• IUPAC传统名: 7-(4-cyclopentyl-3-oxopiperazine-1-carbonyl)-3,4-dihydro-1H-quinoxalin-2-one
• 别名: 7-[(4-cyclopentyl-3-oxopiperazin-1-yl)carbonyl]-3,4-dihydroquinoxalin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 12.865902
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.015374574
• LogD (pH = 7.4): -0.015375904
• Log P: -0.015374492
• 摩尔折射率: 95.5719 cm^3
• 极化性: 34.826443 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.26
• LOG S: -2.79
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 2