N1-(2,3-dimethylquinoxalin-6-yl)-N3,N3-diethylpiperidine-1,3-dicarboxamide

• ChemBase编号: 720724
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: C(=O)(N1CC(C(=O)N(CC)CC)CCC1)Nc1cc2nc(c(nc2cc1)C)C
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)C(=O)Nc1ccc2c(c1)nc(c(n2)C)C)CC
• InChI: InChI=1S/C21H29N5O2/c1-5-25(6-2)20(27)16-8-7-11-26(13-16)21(28)24-17-9-10-18-19(12-17)23-15(4)14(3)22-18/h9-10,12,16H,5-8,11,13H2,1-4H3,(H,24,28)
• InChIKey: YTNLSLZMXWBJRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N1-(2,3-dimethylquinoxalin-6-yl)-N3,N3-diethylpiperidine-1,3-dicarboxamide
• IUPAC传统名: N1-(2,3-dimethylquinoxalin-6-yl)-N3,N3-diethylpiperidine-1,3-dicarboxamide
• 别名: N~1~-(2,3-dimethylquinoxalin-6-yl)-N~3~,N~3~-diethylpiperidine-1,3-dicarboxamide

理论计算性质

JChem

• Acid pKa: 13.121286
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4961509
• LogD (pH = 7.4): 1.4963756
• Log P: 1.4963793
• 摩尔折射率: 109.3072 cm^3
• 极化性: 42.647038 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.5
• LOG S: -4.13
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 4