8-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-2-methyl-1,4-dihydroquinolin-4-one

• ChemBase编号: 755170
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: c12c(C(=O)N3CCN(CC3)CCO)cccc1c(=O)cc([nH]2)C
• Canonical SMILES: OCCN1CCN(CC1)C(=O)c1cccc2c1[nH]c(C)cc2=O
• InChI: InChI=1S/C17H21N3O3/c1-12-11-15(22)13-3-2-4-14(16(13)18-12)17(23)20-7-5-19(6-8-20)9-10-21/h2-4,11,21H,5-10H2,1H3,(H,18,22)
• InChIKey: PFPQNYQKRDZYFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-2-methyl-1,4-dihydroquinolin-4-one
• IUPAC传统名: 8-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-2-methyl-1H-quinolin-4-one
• 别名: 8-{[4-(2-hydroxyethyl)piperazin-1-yl]carbonyl}-2-methylquinolin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 10.709416
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.04855025
• LogD (pH = 7.4): 0.5927166
• Log P: 0.6070126
• 摩尔折射率: 92.052 cm^3
• 极化性: 33.225365 Å^3
• 极化表面积: 72.88 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: 2
• Log P: 2.35
• LOG S: -3.51
• 极化表面积: 76.64 Å^2
• 可自由旋转的化学键: 3