3-[3-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-6-methoxy-1,4-dihydroquinolin-4-one

• ChemBase编号: 711882
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: c1(C(=O)N2CC(c3n(ccn3)CC)CCC2)c(=O)c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(=O)c(c[nH]2)C(=O)N1CCCC(C1)c1nccn1CC
• InChI: InChI=1S/C21H24N4O3/c1-3-24-10-8-22-20(24)14-5-4-9-25(13-14)21(27)17-12-23-18-7-6-15(28-2)11-16(18)19(17)26/h6-8,10-12,14H,3-5,9,13H2,1-2H3,(H,23,26)
• InChIKey: ZBOWAFXFAYJKED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-6-methoxy-1,4-dihydroquinolin-4-one
• IUPAC传统名: 3-[3-(1-ethylimidazol-2-yl)piperidine-1-carbonyl]-6-methoxy-1H-quinolin-4-one
• 别名: 3-{[3-(1-ethyl-1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-6-methoxy-4(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 7.7932034
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3595989
• LogD (pH = 7.4): 1.8590072
• Log P: 1.8984342
• 摩尔折射率: 107.8548 cm^3
• 极化性: 40.13999 Å^3
• 极化表面积: 76.46 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: 4
• 质子供体: 1
• Log P: 2.52
• LOG S: -4.13
• 极化表面积: 80.22 Å^2
• 可自由旋转的化学键: 4