3-[4-(1H-imidazol-2-yl)piperidine-1-carbonyl]-1-methyl-1,2-dihydroquinoxalin-2-one

• ChemBase编号: 644933
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: c1(c(=O)n(c2c(n1)cccc2)C)C(=O)N1CCC(c2ncc[nH]2)CC1
• Canonical SMILES: O=C(c1nc2ccccc2n(c1=O)C)N1CCC(CC1)c1ncc[nH]1
• InChI: InChI=1S/C18H19N5O2/c1-22-14-5-3-2-4-13(14)21-15(17(22)24)18(25)23-10-6-12(7-11-23)16-19-8-9-20-16/h2-5,8-9,12H,6-7,10-11H2,1H3,(H,19,20)
• InChIKey: SWKDNINMVIWWSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(1H-imidazol-2-yl)piperidine-1-carbonyl]-1-methyl-1,2-dihydroquinoxalin-2-one
• IUPAC传统名: 3-[4-(1H-imidazol-2-yl)piperidine-1-carbonyl]-1-methylquinoxalin-2-one
• 别名: 3-{[4-(1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-1-methyl-2(1H)-quinoxalinone

理论计算性质

JChem

• Acid pKa: 12.896138
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.19906609
• LogD (pH = 7.4): 0.92207503
• Log P: 0.9673219
• 摩尔折射率: 94.6727 cm^3
• 极化性: 34.983974 Å^3
• 极化表面积: 81.66 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: 4
• 质子供体: 1
• Log P: -0.46
• LOG S: -2.58
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 2