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

• ChemBase编号: 347636
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: n1(c2c(c(=O)cc1)cccc2)CC(=O)N1CCC(c2n(ccn2)CC)CC1
• Canonical SMILES: CCn1ccnc1C1CCN(CC1)C(=O)Cn1ccc(=O)c2c1cccc2
• InChI: InChI=1S/C21H24N4O2/c1-2-23-14-10-22-21(23)16-7-11-24(12-8-16)20(27)15-25-13-9-19(26)17-5-3-4-6-18(17)25/h3-6,9-10,13-14,16H,2,7-8,11-12,15H2,1H3
• InChIKey: GKLDPKLHVJVTMB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.67883
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0765291
• LogD (pH = 7.4): 1.7282351
• Log P: 1.7590361
• 摩尔折射率: 105.7907 cm^3
• 极化性: 39.451694 Å^3
• 极化表面积: 58.44 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: 0
• Log P: 0.77
• LOG S: -2.52
• 极化表面积: 60.13 Å^2
• 可自由旋转的化学键: 4