3-methyl-1-(2-oxo-2-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}ethyl)-1,2-dihydroquinoxalin-2-one

• ChemBase编号: 577658
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: n1(c(=O)c(nc2c1cccc2)C)CC(=O)N1C(CCn2nccc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCn1cccn1)Cn1c(=O)c(C)nc2c1cccc2
• InChI: InChI=1S/C21H25N5O2/c1-16-21(28)26(19-9-3-2-8-18(19)23-16)15-20(27)25-13-5-4-7-17(25)10-14-24-12-6-11-22-24/h2-3,6,8-9,11-12,17H,4-5,7,10,13-15H2,1H3
• InChIKey: XPJMHLOWIQVRLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-(2-oxo-2-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}ethyl)-1,2-dihydroquinoxalin-2-one
• IUPAC传统名: 3-methyl-1-(2-oxo-2-{2-[2-(pyrazol-1-yl)ethyl]piperidin-1-yl}ethyl)quinoxalin-2-one
• 别名: 3-methyl-1-(2-oxo-2-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}ethyl)quinoxalin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 15.233611
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.410936
• LogD (pH = 7.4): 1.4110861
• Log P: 1.411088
• 摩尔折射率: 119.4407 cm^3
• 极化性: 40.491096 Å^3
• 极化表面积: 70.8 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: 4
• 质子供体: 0
• Log P: 1.33
• LOG S: -3.1
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 5