1-{2-[3-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl}-1,4-dihydroquinolin-4-one

• ChemBase编号: 853047
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: n1(c2c(c(=O)cc1)cccc2)CC(=O)N1CC(c2n(ccn2)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1C)Cn1ccc(=O)c2c1cccc2
• InChI: InChI=1S/C20H22N4O2/c1-22-12-9-21-20(22)15-5-4-10-24(13-15)19(26)14-23-11-8-18(25)16-6-2-3-7-17(16)23/h2-3,6-9,11-12,15H,4-5,10,13-14H2,1H3
• InChIKey: LTYLXUVAJYTUKF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.678425
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8757511
• LogD (pH = 7.4): 1.5273509
• Log P: 1.5581356
• 摩尔折射率: 100.8881 cm^3
• 极化性: 37.61207 Å^3
• 极化表面积: 58.44 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: 0
• Log P: 0.28
• LOG S: -3.3
• 极化表面积: 60.13 Å^2
• 可自由旋转的化学键: 3