N-{[1-(2,3-dimethylquinoxaline-6-carbonyl)piperidin-3-yl]methyl}-4-fluorobenzamide

• ChemBase编号: 330231
• 分子式: C24H25FN4O2
• 平均质量: 420.4793032
• 单一同位素质量: 420.19615428
• SMILES: N1(C(=O)c2cc3nc(c(nc3cc2)C)C)CC(CNC(=O)c2ccc(cc2)F)CCC1
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCC1CCCN(C1)C(=O)c1ccc2c(c1)nc(c(n2)C)C
• InChI: InChI=1S/C24H25FN4O2/c1-15-16(2)28-22-12-19(7-10-21(22)27-15)24(31)29-11-3-4-17(14-29)13-26-23(30)18-5-8-20(25)9-6-18/h5-10,12,17H,3-4,11,13-14H2,1-2H3,(H,26,30)
• InChIKey: GCRXNEGKVHJAJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2,3-dimethylquinoxaline-6-carbonyl)piperidin-3-yl]methyl}-4-fluorobenzamide
• IUPAC传统名: N-{[1-(2,3-dimethylquinoxaline-6-carbonyl)piperidin-3-yl]methyl}-4-fluorobenzamide
• 别名: N-({1-[(2,3-dimethyl-6-quinoxalinyl)carbonyl]-3-piperidinyl}methyl)-4-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 14.7629
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3887932
• LogD (pH = 7.4): 2.3888683
• Log P: 2.3888693
• 摩尔折射率: 115.9369 cm^3
• 极化性: 44.815342 Å^3
• 极化表面积: 75.19 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: 2.69
• LOG S: -5.7
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4