1-(2,3-dimethylquinoxaline-6-carbonyl)-N-(furan-2-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 452566
• 分子式: C22H24N4O3
• 平均质量: 392.45096
• 单一同位素质量: 392.18484065
• SMILES: C(=O)(N1CCC(C(=O)NCc2occc2)CC1)c1cc2nc(c(nc2cc1)C)C
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)c1ccc2c(c1)nc(c(n2)C)C)NCc1ccco1
• InChI: InChI=1S/C22H24N4O3/c1-14-15(2)25-20-12-17(5-6-19(20)24-14)22(28)26-9-7-16(8-10-26)21(27)23-13-18-4-3-11-29-18/h3-6,11-12,16H,7-10,13H2,1-2H3,(H,23,27)
• InChIKey: RHUGVULRZIPSQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dimethylquinoxaline-6-carbonyl)-N-(furan-2-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-(2,3-dimethylquinoxaline-6-carbonyl)-N-(furan-2-ylmethyl)piperidine-4-carboxamide
• 别名: 1-[(2,3-dimethyl-6-quinoxalinyl)carbonyl]-N-(2-furylmethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.500019
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.134299
• LogD (pH = 7.4): 1.1343738
• Log P: 1.134375
• 摩尔折射率: 107.6095 cm^3
• 极化性: 42.24292 Å^3
• 极化表面积: 88.33 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: 5
• 质子供体: 1
• Log P: 0.66
• LOG S: -2.62
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 4