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

• ChemBase编号: 460731
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: [nH]1c(=O)c(=O)[nH]c2c1cc(C(=O)N1CC(Cn3c(ncc3)C)CCC1)cc2
• Canonical SMILES: O=C(c1ccc2c(c1)[nH]c(=O)c(=O)[nH]2)N1CCCC(C1)Cn1ccnc1C
• InChI: InChI=1S/C19H21N5O3/c1-12-20-6-8-23(12)10-13-3-2-7-24(11-13)19(27)14-4-5-15-16(9-14)22-18(26)17(25)21-15/h4-6,8-9,13H,2-3,7,10-11H2,1H3,(H,21,25)(H,22,26)
• InChIKey: SDOYAJBCDWRRND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.030712
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.54272026
• LogD (pH = 7.4): 0.22477631
• Log P: 0.46990955
• 摩尔折射率: 102.3394 cm^3
• 极化性: 37.05645 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: -0.86
• LOG S: -2.45
• 极化表面积: 103.85 Å^2
• 可自由旋转的化学键: 3