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

• ChemBase编号: 416439
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c12c(nc(cc1O)CN1CCN(CC(=O)N3CCCC3)CC1)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(O)cc(n2)CN1CCN(CC1)CC(=O)N1CCCC1
• InChI: InChI=1S/C21H28N4O2/c1-16-4-5-19-18(12-16)20(26)13-17(22-19)14-23-8-10-24(11-9-23)15-21(27)25-6-2-3-7-25/h4-5,12-13H,2-3,6-11,14-15H2,1H3,(H,22,26)
• InChIKey: MIGILCFGYBASHK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.245567
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.44614494
• LogD (pH = 7.4): 1.640697
• Log P: 1.734935
• 摩尔折射率: 106.3132 cm^3
• 极化性: 42.37766 Å^3
• 极化表面积: 59.91 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: 1
• Log P: 2.04
• LOG S: -3.63
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 4