4-{2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine-1-carbonyl}-1,2-dihydroquinolin-2-one

• ChemBase编号: 487877
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(C(=O)N2C(CCn3c(ncc3)C)CCCC2)c2c([nH]c(=O)c1)cccc2
• Canonical SMILES: O=C(c1cc(=O)[nH]c2c1cccc2)N1CCCCC1CCn1ccnc1C
• InChI: InChI=1S/C21H24N4O2/c1-15-22-10-13-24(15)12-9-16-6-4-5-11-25(16)21(27)18-14-20(26)23-19-8-3-2-7-17(18)19/h2-3,7-8,10,13-14,16H,4-6,9,11-12H2,1H3,(H,23,26)
• InChIKey: AMXGEBIQQMXHGC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.376783
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.71585244
• LogD (pH = 7.4): 1.483779
• Log P: 1.7287236
• 摩尔折射率: 105.9528 cm^3
• 极化性: 39.52964 Å^3
• 极化表面积: 67.23 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: 3
• 质子供体: 1
• Log P: 1.27
• LOG S: -2.94
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 4