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

• ChemBase编号: 776016
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: c1([nH]c2c(c(=O)c1)cccc2)C(=O)N1CC(c2n(CC(=O)N)ccn2)CCC1
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCCN(C1)C(=O)c1cc(=O)c2c([nH]1)cccc2
• InChI: InChI=1S/C20H21N5O3/c21-18(27)12-24-9-7-22-19(24)13-4-3-8-25(11-13)20(28)16-10-17(26)14-5-1-2-6-15(14)23-16/h1-2,5-7,9-10,13H,3-4,8,11-12H2,(H2,21,27)(H,23,26)
• InChIKey: QJOKGQOKFMPYPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[1-(4-oxo-1,4-dihydroquinoline-2-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}acetamide
• IUPAC传统名: 2-{2-[1-(4-oxo-1H-quinoline-2-carbonyl)piperidin-3-yl]imidazol-1-yl}acetamide
• 别名: 2-(2-{1-[(4-oxo-1,4-dihydroquinolin-2-yl)carbonyl]piperidin-3-yl}-1H-imidazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 8.291862
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.08727239
• LogD (pH = 7.4): 0.46821624
• Log P: 0.5428871
• 摩尔折射率: 105.7808 cm^3
• 极化性: 38.931595 Å^3
• 极化表面积: 110.32 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: 2
• Log P: 0.48
• LOG S: -2.38
• 极化表面积: 114.08 Å^2
• 可自由旋转的化学键: 4