6-methyl-3-{4-[(3-methylpyridin-2-yl)methyl]piperazine-1-carbonyl}-1,4-dihydroquinolin-4-one

• ChemBase编号: 680738
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c1(c(=O)c2c([nH]c1)ccc(c2)C)C(=O)N1CCN(Cc2ncccc2C)CC1
• Canonical SMILES: Cc1ccc2c(c1)c(=O)c(c[nH]2)C(=O)N1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C22H24N4O2/c1-15-5-6-19-17(12-15)21(27)18(13-24-19)22(28)26-10-8-25(9-11-26)14-20-16(2)4-3-7-23-20/h3-7,12-13H,8-11,14H2,1-2H3,(H,24,27)
• InChIKey: NODCCKOPKOEWIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-3-{4-[(3-methylpyridin-2-yl)methyl]piperazine-1-carbonyl}-1,4-dihydroquinolin-4-one
• IUPAC传统名: 6-methyl-3-{4-[(3-methylpyridin-2-yl)methyl]piperazine-1-carbonyl}-1H-quinolin-4-one
• 别名: 6-methyl-3-({4-[(3-methyl-2-pyridinyl)methyl]-1-piperazinyl}carbonyl)-4(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 8.056186
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4137595
• LogD (pH = 7.4): 2.5540285
• Log P: 2.6398175
• 摩尔折射率: 110.7746 cm^3
• 极化性: 41.34656 Å^3
• 极化表面积: 65.54 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: 4
• 质子供体: 1
• Log P: 2.46
• LOG S: -2.75
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3