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

• ChemBase编号: 842790
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)CN1CC(c2n(ccn2)C)CCC1
• Canonical SMILES: Cn1ccnc1C1CCCN(C1)Cc1cc2ccccc2n(c1=O)C
• InChI: InChI=1S/C20H24N4O/c1-22-11-9-21-19(22)16-7-5-10-24(13-16)14-17-12-15-6-3-4-8-18(15)23(2)20(17)25/h3-4,6,8-9,11-12,16H,5,7,10,13-14H2,1-2H3
• InChIKey: ZNRCSSIWBHFPRM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.7091687
• LogD (pH = 7.4): 0.29990983
• Log P: 1.9386147
• 摩尔折射率: 100.1881 cm^3
• 极化性: 37.932163 Å^3
• 极化表面积: 41.37 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: 2.25
• LOG S: -3.58
• 极化表面积: 43.06 Å^2
• 可自由旋转的化学键: 3