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

• ChemBase编号: 780177
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: n1(c(cc(=O)c2c1cccc2)C)CC(=O)N1CCC(c2n(ccn2)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1C)Cn1c(C)cc(=O)c2c1cccc2
• InChI: InChI=1S/C21H24N4O2/c1-15-13-19(26)17-5-3-4-6-18(17)25(15)14-20(27)24-10-7-16(8-11-24)21-22-9-12-23(21)2/h3-6,9,12-13,16H,7-8,10-11,14H2,1-2H3
• InChIKey: JQKIVQVHJSDBFZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.97902
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9084096
• LogD (pH = 7.4): 1.5716673
• Log P: 1.6043009
• 摩尔折射率: 106.8612 cm^3
• 极化性: 39.451653 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: 1.62
• LOG S: -3.24
• 极化表面积: 60.13 Å^2
• 可自由旋转的化学键: 3