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

• ChemBase编号: 776934
• 分子式: C19H18N4O3
• 平均质量: 350.37122
• 单一同位素质量: 350.13789046
• SMILES: N1(C(=O)c2cc3[nH]c(=O)c(=O)[nH]c3cc2)C(c2ncccc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1c1ccccn1)c1ccc2c(c1)[nH]c(=O)c(=O)[nH]2
• InChI: InChI=1S/C19H18N4O3/c24-17-18(25)22-15-11-12(7-8-13(15)21-17)19(26)23-10-4-2-6-16(23)14-5-1-3-9-20-14/h1,3,5,7-9,11,16H,2,4,6,10H2,(H,21,24)(H,22,25)
• InChIKey: XMOIQCHRKAQSPW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.029033
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5659183
• LogD (pH = 7.4): 1.5790428
• Log P: 1.5801939
• 摩尔折射率: 97.6278 cm^3
• 极化性: 35.71155 Å^3
• 极化表面积: 91.4 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: 2
• Log P: -0.15
• LOG S: -1.64
• 极化表面积: 98.92 Å^2
• 可自由旋转的化学键: 2