6-{3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-1,2,3,4-tetrahydroquinoxaline-2,3-dione

• ChemBase编号: 687180
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: c1(n(ccn1)C(C)C)C1CN(C(=O)c2cc3[nH]c(=O)c(=O)[nH]c3cc2)CCC1
• Canonical SMILES: O=C(c1ccc2c(c1)[nH]c(=O)c(=O)[nH]2)N1CCCC(C1)c1nccn1C(C)C
• InChI: InChI=1S/C20H23N5O3/c1-12(2)25-9-7-21-17(25)14-4-3-8-24(11-14)20(28)13-5-6-15-16(10-13)23-19(27)18(26)22-15/h5-7,9-10,12,14H,3-4,8,11H2,1-2H3,(H,22,26)(H,23,27)
• InChIKey: YRKLGJQUGZUGEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-1,2,3,4-tetrahydroquinoxaline-2,3-dione
• IUPAC传统名: 6-[3-(1-isopropylimidazol-2-yl)piperidine-1-carbonyl]-1,4-dihydroquinoxaline-2,3-dione
• 别名: 6-{[3-(1-isopropyl-1H-imidazol-2-yl)piperidin-1-yl]carbonyl}-1,4-dihydroquinoxaline-2,3-dione

理论计算性质

JChem

• Acid pKa: 10.0298605
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7017702
• LogD (pH = 7.4): 1.3284851
• Log P: 1.3568622
• 摩尔折射率: 106.9088 cm^3
• 极化性: 38.884758 Å^3
• 极化表面积: 96.33 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: 4
• 质子供体: 2
• Log P: -0.16
• LOG S: -3.15
• 极化表面积: 103.85 Å^2
• 可自由旋转的化学键: 3