2-{2-[1-(2-methylquinoline-4-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}acetamide

• ChemBase编号: 369239
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c1(n(CC(=O)N)ccn1)C1CN(C(=O)c2c3c(nc(c2)C)cccc3)CCC1
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCCN(C1)C(=O)c1cc(C)nc2c1cccc2
• InChI: InChI=1S/C21H23N5O2/c1-14-11-17(16-6-2-3-7-18(16)24-14)21(28)26-9-4-5-15(12-26)20-23-8-10-25(20)13-19(22)27/h2-3,6-8,10-11,15H,4-5,9,12-13H2,1H3,(H2,22,27)
• InChIKey: BYEZWFQLNKLNLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[1-(2-methylquinoline-4-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}acetamide
• IUPAC传统名: 2-{2-[1-(2-methylquinoline-4-carbonyl)piperidin-3-yl]imidazol-1-yl}acetamide
• 别名: 2-(2-{1-[(2-methylquinolin-4-yl)carbonyl]piperidin-3-yl}-1H-imidazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.58531
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2517986
• LogD (pH = 7.4): 0.8605084
• Log P: 0.88518417
• 摩尔折射率: 105.2838 cm^3
• 极化性: 41.316887 Å^3
• 极化表面积: 94.11 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: -0.13
• LOG S: -3.15
• 极化表面积: 94.11 Å^2
• 可自由旋转的化学键: 4