2-{[(4-hydroxy-6-methylquinolin-2-yl)methyl]amino}-1-(piperazin-1-yl)ethan-1-one

• ChemBase编号: 459314
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: c12c(nc(cc1O)CNCC(=O)N1CCNCC1)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(O)cc(n2)CNCC(=O)N1CCNCC1
• InChI: InChI=1S/C17H22N4O2/c1-12-2-3-15-14(8-12)16(22)9-13(20-15)10-19-11-17(23)21-6-4-18-5-7-21/h2-3,8-9,18-19H,4-7,10-11H2,1H3,(H,20,22)
• InChIKey: HGDDBPRDTWSYOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(4-hydroxy-6-methylquinolin-2-yl)methyl]amino}-1-(piperazin-1-yl)ethan-1-one
• IUPAC传统名: 2-{[(4-hydroxy-6-methylquinolin-2-yl)methyl]amino}-1-(piperazin-1-yl)ethanone
• 别名: 6-methyl-2-{[(2-oxo-2-piperazin-1-ylethyl)amino]methyl}quinolin-4-ol (non-preferred name)

理论计算性质

JChem

• Acid pKa: 10.248883
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.0946774
• LogD (pH = 7.4): -0.11319587
• Log P: 0.56304175
• 摩尔折射率: 88.1828 cm^3
• 极化性: 35.73415 Å^3
• 极化表面积: 77.49 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: 5
• 质子供体: 3
• Log P: 1.53
• LOG S: -2.8
• 极化表面积: 77.49 Å^2
• 可自由旋转的化学键: 4