N-[1-(3-methylphenyl)piperidin-4-yl]-2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-carboxamide

• ChemBase编号: 577521
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: [nH]1c(=O)c(=O)[nH]c2c1cc(C(=O)NC1CCN(c3cc(ccc3)C)CC1)cc2
• Canonical SMILES: Cc1cccc(c1)N1CCC(CC1)NC(=O)c1ccc2c(c1)[nH]c(=O)c(=O)[nH]2
• InChI: InChI=1S/C21H22N4O3/c1-13-3-2-4-16(11-13)25-9-7-15(8-10-25)22-19(26)14-5-6-17-18(12-14)24-21(28)20(27)23-17/h2-6,11-12,15H,7-10H2,1H3,(H,22,26)(H,23,27)(H,24,28)
• InChIKey: HEVCULKPLZDQOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-methylphenyl)piperidin-4-yl]-2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-carboxamide
• IUPAC传统名: N-[1-(3-methylphenyl)piperidin-4-yl]-2,3-dioxo-1,4-dihydroquinoxaline-6-carboxamide
• 别名: N-[1-(3-methylphenyl)piperidin-4-yl]-2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-carboxamide

理论计算性质

JChem

• Acid pKa: 10.03182
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.8516517
• LogD (pH = 7.4): 2.1312487
• Log P: 2.1372705
• 摩尔折射率: 109.9011 cm^3
• 极化性: 39.503246 Å^3
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.69
• LOG S: -3.4
• 极化表面积: 98.06 Å^2
• 可自由旋转的化学键: 3