6,8-dimethyl-2-{[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]methyl}-1,4-dihydroquinolin-4-one

• ChemBase编号: 459441
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: c12c([nH]c(cc1=O)CN1CCC(c3n(ccn3)C)CC1)c(cc(c2)C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(=O)cc([nH]2)CN1CCC(CC1)c1nccn1C
• InChI: InChI=1S/C21H26N4O/c1-14-10-15(2)20-18(11-14)19(26)12-17(23-20)13-25-7-4-16(5-8-25)21-22-6-9-24(21)3/h6,9-12,16H,4-5,7-8,13H2,1-3H3,(H,23,26)
• InChIKey: MJQOKAKYTDYAGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,8-dimethyl-2-{[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]methyl}-1,4-dihydroquinolin-4-one
• IUPAC传统名: 6,8-dimethyl-2-{[4-(1-methylimidazol-2-yl)piperidin-1-yl]methyl}-1H-quinolin-4-one
• 别名: 6,8-dimethyl-2-{[4-(1-methyl-1H-imidazol-2-yl)-1-piperidinyl]methyl}-4(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 10.464659
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.37428644
• LogD (pH = 7.4): 2.6350536
• Log P: 3.338655
• 摩尔折射率: 108.2791 cm^3
• 极化性: 39.539467 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 4.23
• LOG S: -4.36
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 3