N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]-1-[(3-methylquinoxalin-2-yl)methyl]piperidine-3-carboxamide

• ChemBase编号: 819548
• 分子式: C26H28N6O
• 平均质量: 440.54012
• 单一同位素质量: 440.23245955
• SMILES: n1(c(ncc1)C)c1ccc(NC(=O)C2CN(Cc3nc4c(nc3C)cccc4)CCC2)cc1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1nc2ccccc2nc1C)Nc1ccc(cc1)n1ccnc1C
• InChI: InChI=1S/C26H28N6O/c1-18-25(30-24-8-4-3-7-23(24)28-18)17-31-14-5-6-20(16-31)26(33)29-21-9-11-22(12-10-21)32-15-13-27-19(32)2/h3-4,7-13,15,20H,5-6,14,16-17H2,1-2H3,(H,29,33)
• InChIKey: FGFBBJPQHNTXDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]-1-[(3-methylquinoxalin-2-yl)methyl]piperidine-3-carboxamide
• IUPAC传统名: N-[4-(2-methylimidazol-1-yl)phenyl]-1-[(3-methylquinoxalin-2-yl)methyl]piperidine-3-carboxamide
• 别名: N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]-1-[(3-methyl-2-quinoxalinyl)methyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.355863
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3088125
• LogD (pH = 7.4): 2.253951
• Log P: 3.0028665
• 摩尔折射率: 138.9567 cm^3
• 极化性: 51.181583 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.68
• LOG S: -5.76
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5