6-(3-methyl-3-phenylpiperidine-1-carbonyl)-1,2,3,4-tetrahydroquinoxaline-2,3-dione

• ChemBase编号: 406341
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: N1(C(=O)c2cc3[nH]c(=O)c(=O)[nH]c3cc2)CC(c2ccccc2)(CCC1)C
• Canonical SMILES: O=C(c1ccc2c(c1)[nH]c(=O)c(=O)[nH]2)N1CCCC(C1)(C)c1ccccc1
• InChI: InChI=1S/C21H21N3O3/c1-21(15-6-3-2-4-7-15)10-5-11-24(13-21)20(27)14-8-9-16-17(12-14)23-19(26)18(25)22-16/h2-4,6-9,12H,5,10-11,13H2,1H3,(H,22,25)(H,23,26)
• InChIKey: YLLJPYBQWDRULH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-methyl-3-phenylpiperidine-1-carbonyl)-1,2,3,4-tetrahydroquinoxaline-2,3-dione
• IUPAC传统名: 6-(3-methyl-3-phenylpiperidine-1-carbonyl)-1,4-dihydroquinoxaline-2,3-dione
• 别名: 6-[(3-methyl-3-phenylpiperidin-1-yl)carbonyl]-1,4-dihydroquinoxaline-2,3-dione

理论计算性质

JChem

• Log P: 2.6567426
• 摩尔折射率: 104.9137 cm^3
• 极化性: 38.427143 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 10.029775
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6567302
• LogD (pH = 7.4): 2.655776

Provided by Chembridge

• Log P: 1.87
• LOG S: -3.98
• 极化表面积: 86.03 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 2