6-[3-(2-methylphenyl)piperidine-1-carbonyl]-1,2,3,4-tetrahydroquinoxaline-2,3-dione

• ChemBase编号: 448980
• 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(c2c(C)cccc2)CCC1
• Canonical SMILES: O=C(c1ccc2c(c1)[nH]c(=O)c(=O)[nH]2)N1CCCC(C1)c1ccccc1C
• InChI: InChI=1S/C21H21N3O3/c1-13-5-2-3-7-16(13)15-6-4-10-24(12-15)21(27)14-8-9-17-18(11-14)23-20(26)19(25)22-17/h2-3,5,7-9,11,15H,4,6,10,12H2,1H3,(H,22,25)(H,23,26)
• InChIKey: ITHADBHEFZACMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(2-methylphenyl)piperidine-1-carbonyl]-1,2,3,4-tetrahydroquinoxaline-2,3-dione
• IUPAC传统名: 6-[3-(2-methylphenyl)piperidine-1-carbonyl]-1,4-dihydroquinoxaline-2,3-dione
• 别名: 6-{[3-(2-methylphenyl)-1-piperidinyl]carbonyl}-1,4-dihydro-2,3-quinoxalinedione

理论计算性质

JChem

• Acid pKa: 10.029793
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7921507
• LogD (pH = 7.4): 2.7911966
• Log P: 2.7921631
• 摩尔折射率: 105.5568 cm^3
• 极化性: 38.351597 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.79
• LOG S: -3.38
• 极化表面积: 86.03 Å^2
• 可自由旋转的化学键: 2