1-{2-[4-(1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl}-2-methyl-1,4-dihydroquinolin-4-one

• ChemBase编号: 321296
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: n1(c(cc(=O)c2c1cccc2)C)CC(=O)N1CCC(c2ncc[nH]2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1ncc[nH]1)Cn1c(C)cc(=O)c2c1cccc2
• InChI: InChI=1S/C20H22N4O2/c1-14-12-18(25)16-4-2-3-5-17(16)24(14)13-19(26)23-10-6-15(7-11-23)20-21-8-9-22-20/h2-5,8-9,12,15H,6-7,10-11,13H2,1H3,(H,21,22)
• InChIKey: QVDVEOBBWCCTQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[4-(1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl}-2-methyl-1,4-dihydroquinolin-4-one
• IUPAC传统名: 1-{2-[4-(1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl}-2-methylquinolin-4-one
• 别名: 1-{2-[4-(1H-imidazol-2-yl)-1-piperidinyl]-2-oxoethyl}-2-methyl-4(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 12.896103
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.61236787
• LogD (pH = 7.4): 1.3353779
• Log P: 1.3806248
• 摩尔折射率: 101.9645 cm^3
• 极化性: 37.692196 Å^3
• 极化表面积: 69.3 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: 3
• 质子供体: 1
• Log P: 1.38
• LOG S: -2.93
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 3