4-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidine-1-carbonyl]-1,2-dihydroquinolin-2-one

• ChemBase编号: 577792
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: c1(C(=O)N2CC(C(=O)c3n(ccn3)C)CCC2)c2c([nH]c(=O)c1)cccc2
• Canonical SMILES: O=C(c1cc(=O)[nH]c2c1cccc2)N1CCCC(C1)C(=O)c1nccn1C
• InChI: InChI=1S/C20H20N4O3/c1-23-10-8-21-19(23)18(26)13-5-4-9-24(12-13)20(27)15-11-17(25)22-16-7-3-2-6-14(15)16/h2-3,6-8,10-11,13H,4-5,9,12H2,1H3,(H,22,25)
• InChIKey: FWHDGCZQLJRAJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidine-1-carbonyl]-1,2-dihydroquinolin-2-one
• IUPAC传统名: 4-[3-(1-methylimidazole-2-carbonyl)piperidine-1-carbonyl]-1H-quinolin-2-one
• 别名: 4-({3-[(1-methyl-1H-imidazol-2-yl)carbonyl]-1-piperidinyl}carbonyl)-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 13.374775
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1784555
• LogD (pH = 7.4): 1.1944383
• Log P: 1.1946472
• 摩尔折射率: 102.2677 cm^3
• 极化性: 37.77034 Å^3
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.34
• LOG S: -3.46
• 极化表面积: 88.06 Å^2
• 可自由旋转的化学键: 3