2-{4-[(4-hydroxyquinolin-2-yl)methyl]piperazin-1-yl}-N-(pyridin-3-yl)acetamide

• ChemBase编号: 690488
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: n1c(cc(c2c1cccc2)O)CN1CCN(CC(=O)Nc2cnccc2)CC1
• Canonical SMILES: O=C(Nc1cccnc1)CN1CCN(CC1)Cc1cc(O)c2c(n1)cccc2
• InChI: InChI=1S/C21H23N5O2/c27-20-12-17(23-19-6-2-1-5-18(19)20)14-25-8-10-26(11-9-25)15-21(28)24-16-4-3-7-22-13-16/h1-7,12-13H,8-11,14-15H2,(H,23,27)(H,24,28)
• InChIKey: YRNONYFJAVKCLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(4-hydroxyquinolin-2-yl)methyl]piperazin-1-yl}-N-(pyridin-3-yl)acetamide
• IUPAC传统名: 2-{4-[(4-hydroxyquinolin-2-yl)methyl]piperazin-1-yl}-N-(pyridin-3-yl)acetamide
• 别名: 2-{4-[(4-hydroxyquinolin-2-yl)methyl]piperazin-1-yl}-N-pyridin-3-ylacetamide

理论计算性质

JChem

• Acid pKa: 10.019925
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.6041283
• LogD (pH = 7.4): 1.36366
• Log P: 1.3919362
• 摩尔折射率: 108.2358 cm^3
• 极化性: 42.659817 Å^3
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.9
• LOG S: -3.57
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 5