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

• ChemBase编号: 641136
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(C(=O)N2CC(c3n(ccn3)CC)CCC2)cc(=O)n(c2c1cccc2)C
• Canonical SMILES: CCn1ccnc1C1CCCN(C1)C(=O)c1cc(=O)n(c2c1cccc2)C
• InChI: InChI=1S/C21H24N4O2/c1-3-24-12-10-22-20(24)15-7-6-11-25(14-15)21(27)17-13-19(26)23(2)18-9-5-4-8-16(17)18/h4-5,8-10,12-13,15H,3,6-7,11,14H2,1-2H3
• InChIKey: PPXXOHVAAQDALJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-1-methyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 4-[3-(1-ethylimidazol-2-yl)piperidine-1-carbonyl]-1-methylquinolin-2-one
• 别名: 4-{[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]carbonyl}-1-methylquinolin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.93457407
• LogD (pH = 7.4): 1.5743421
• Log P: 1.6033936
• 摩尔折射率: 104.6929 cm^3
• 极化性: 39.52481 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: 1.37
• LOG S: -3.03
• 极化表面积: 60.13 Å^2
• 可自由旋转的化学键: 3