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

• ChemBase编号: 683800
• 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)N1CCC(c2n(CC(=O)N)ccn2)CC1
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCN(CC1)C(=O)c1cc(=O)c2c([nH]1)cccc2
• InChI: InChI=1S/C20H21N5O3/c21-18(27)12-25-10-7-22-19(25)13-5-8-24(9-6-13)20(28)16-11-17(26)14-3-1-2-4-15(14)23-16/h1-4,7,10-11,13H,5-6,8-9,12H2,(H2,21,27)(H,23,26)
• InChIKey: JRULTQOPQDCHHM-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-4-yl]-1H-imidazol-1-yl}acetamide
• IUPAC传统名: 2-{2-[1-(4-oxo-1H-quinoline-2-carbonyl)piperidin-4-yl]imidazol-1-yl}acetamide
• 别名: 2-(2-{1-[(4-oxo-1,4-dihydroquinolin-2-yl)carbonyl]piperidin-4-yl}-1H-imidazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 8.294267
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.25728962
• LogD (pH = 7.4): 0.31105685
• Log P: 0.3869796
• 摩尔折射率: 105.9348 cm^3
• 极化性: 38.931683 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: 0.43
• LOG S: -2.33
• 极化表面积: 114.08 Å^2
• 可自由旋转的化学键: 4