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

• ChemBase编号: 358419
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)C)CN1CC(C(=O)c2n(ccn2)C)CCC1
• Canonical SMILES: Cc1ccc2c(c1)cc(c(=O)[nH]2)CN1CCCC(C1)C(=O)c1nccn1C
• InChI: InChI=1S/C21H24N4O2/c1-14-5-6-18-16(10-14)11-17(21(27)23-18)13-25-8-3-4-15(12-25)19(26)20-22-7-9-24(20)2/h5-7,9-11,15H,3-4,8,12-13H2,1-2H3,(H,23,27)
• InChIKey: MCKBGHKQUPWNHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-3-{[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]methyl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 6-methyl-3-{[3-(1-methylimidazole-2-carbonyl)piperidin-1-yl]methyl}-1H-quinolin-2-one
• 别名: 6-methyl-3-({3-[(1-methyl-1H-imidazol-2-yl)carbonyl]piperidin-1-yl}methyl)quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.865801
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.06285909
• LogD (pH = 7.4): 1.8111981
• Log P: 2.4000976
• 摩尔折射率: 107.5527 cm^3
• 极化性: 39.835884 Å^3
• 极化表面积: 67.23 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: 2.21
• LOG S: -3.75
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 4